REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ivv_1_A DATA FIRST_RESID 700 DATA SEQUENCE GPLSLSVDAF KIXXXXKWEF PRKNLVLGKT LGEGEFGKVV KATAFHLKGR DATA SEQUENCE AGYTTVAVKM LKENASPSEL RDLLSEFNVL KQVNHPHVIK LYGACSQDGP DATA SEQUENCE LLLIVEYAKY GSLRGFLRES RXXXXXXXXX XXXXXXXXXX XXXXXXLTMG DATA SEQUENCE DLISFAWQIS QGMQYLAEMS LVHRDLAARN ILVAEGRKMK ISDFGLSRDV DATA SEQUENCE YEEDSXVKRS QGRIPVKWMA IESLFDHIYT TQSDVWSFGV LLWEIVTLGG DATA SEQUENCE NPYPGIPPER LFNLLKTGHR MERPDNCSEE MYRLMLQCWK QEPDKRPVFA DATA SEQUENCE DISKDLEKMM VK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 700 G HA2 0.000 nan 3.960 nan 0.000 0.244 700 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 700 G C 0.000 174.906 174.900 0.009 0.000 0.946 700 G CA 0.000 45.105 45.100 0.008 0.000 0.502 701 P HA -0.024 nan 4.420 nan 0.000 0.217 701 P C 2.000 179.306 177.300 0.010 0.000 1.148 701 P CA 0.584 63.690 63.100 0.009 0.000 0.828 701 P CB 0.258 31.962 31.700 0.007 0.000 0.783 702 L N -0.114 121.112 121.223 0.005 0.000 2.068 702 L HA -0.092 4.238 4.340 -0.017 0.000 0.204 702 L C 2.292 179.167 176.870 0.009 0.000 1.076 702 L CA 2.106 56.947 54.840 0.002 0.000 0.753 702 L CB -1.494 40.561 42.059 -0.008 0.000 0.910 702 L HN -0.028 nan 8.230 nan 0.000 0.439 703 S N -0.631 115.075 115.700 0.011 0.000 2.387 703 S HA -0.249 4.211 4.470 -0.017 0.000 0.230 703 S C 2.078 176.695 174.600 0.029 0.000 1.035 703 S CA 1.720 59.931 58.200 0.017 0.000 1.014 703 S CB -1.149 62.060 63.200 0.015 0.000 0.836 703 S HN 0.474 nan 8.310 nan 0.000 0.466 704 L N 1.244 122.484 121.223 0.028 0.000 1.994 704 L HA -0.108 4.223 4.340 -0.017 0.000 0.208 704 L C 3.023 179.924 176.870 0.053 0.000 1.071 704 L CA 1.599 56.460 54.840 0.036 0.000 0.745 704 L CB -0.935 41.141 42.059 0.028 0.000 0.892 704 L HN 0.342 nan 8.230 nan 0.000 0.431 705 S N -0.539 115.192 115.700 0.051 0.000 2.368 705 S HA -0.150 4.310 4.470 -0.017 0.000 0.225 705 S C 2.015 176.683 174.600 0.114 0.000 1.030 705 S CA 1.245 59.491 58.200 0.077 0.000 0.999 705 S CB -0.220 63.009 63.200 0.048 0.000 0.844 705 S HN 0.159 nan 8.310 nan 0.000 0.459 706 V N 1.898 121.853 119.914 0.068 0.000 2.358 706 V HA -0.177 3.933 4.120 -0.017 0.000 0.246 706 V C 2.256 178.433 176.094 0.139 0.000 1.047 706 V CA 2.083 64.427 62.300 0.072 0.000 1.035 706 V CB -0.656 31.178 31.823 0.018 0.000 0.658 706 V HN 0.438 nan 8.190 nan 0.000 0.452 707 D N 0.201 120.661 120.400 0.100 0.000 2.117 707 D HA -0.109 4.521 4.640 -0.017 0.000 0.198 707 D C 2.139 178.505 176.300 0.111 0.000 0.982 707 D CA 1.455 55.511 54.000 0.094 0.000 0.828 707 D CB -0.151 40.685 40.800 0.060 0.000 0.967 707 D HN 0.340 nan 8.370 nan 0.000 0.464 708 A N -0.431 122.457 122.820 0.113 0.000 1.908 708 A HA -0.135 4.175 4.320 -0.017 0.000 0.218 708 A C 2.243 179.906 177.584 0.133 0.000 1.181 708 A CA 1.310 53.409 52.037 0.102 0.000 0.627 708 A CB -1.215 17.840 19.000 0.092 0.000 0.818 708 A HN 0.431 nan 8.150 nan 0.000 0.445 709 F N 1.043 121.020 119.950 0.046 0.000 2.113 709 F HA -0.062 4.459 4.527 -0.010 0.000 0.297 709 F C 2.610 178.452 175.800 0.071 0.000 1.103 709 F CA 2.509 60.550 58.000 0.069 0.000 1.248 709 F CB -0.230 38.821 39.000 0.084 0.000 0.999 709 F HN 0.233 nan 8.300 nan 0.000 0.475 710 K N 0.635 121.224 120.400 0.316 0.000 2.585 710 K HA 0.252 4.562 4.320 -0.017 0.000 0.194 710 K C 0.604 177.250 176.600 0.078 0.000 1.037 710 K CA 1.326 57.733 56.287 0.200 0.000 0.964 710 K CB -2.253 30.352 32.500 0.174 0.000 0.787 710 K HN 0.449 nan 8.250 nan 0.000 0.488 717 W N 1.717 123.076 121.300 0.098 0.000 2.812 717 W HA 0.375 5.027 4.660 -0.013 0.000 0.263 717 W C 0.945 177.605 176.519 0.235 0.000 1.284 717 W CA 0.260 57.722 57.345 0.196 0.000 1.430 717 W CB 0.868 30.490 29.460 0.270 0.000 1.088 717 W HN 0.371 nan 8.180 nan 0.000 0.623 718 E N 1.207 121.611 120.200 0.339 0.000 2.366 718 E HA 0.081 4.421 4.350 -0.017 0.000 0.266 718 E C -1.201 175.567 176.600 0.281 0.000 1.015 718 E CA -0.150 56.414 56.400 0.273 0.000 0.906 718 E CB 0.113 29.907 29.700 0.156 0.000 0.979 718 E HN -0.061 nan 8.360 nan 0.000 0.443 719 F N 5.829 125.852 119.950 0.122 0.000 2.495 719 F HA 0.504 5.038 4.527 0.012 0.000 0.327 719 F C -2.216 173.630 175.800 0.077 0.000 1.103 719 F CA -2.826 55.228 58.000 0.091 0.000 0.949 719 F CB 1.566 40.628 39.000 0.104 0.000 1.142 719 F HN 0.402 nan 8.300 nan 0.000 0.457 720 P HA 0.129 nan 4.420 nan 0.000 0.266 720 P C 0.208 177.353 177.300 -0.259 0.000 1.215 720 P CA 0.026 62.898 63.100 -0.379 0.000 0.763 720 P CB 0.751 32.199 31.700 -0.419 0.000 0.806 721 R N 4.568 125.040 120.500 -0.046 0.000 2.139 721 R HA -0.188 4.142 4.340 -0.017 0.000 0.243 721 R C 1.936 178.255 176.300 0.032 0.000 1.145 721 R CA 2.109 58.236 56.100 0.045 0.000 0.976 721 R CB -0.914 29.413 30.300 0.046 0.000 0.866 721 R HN 0.315 nan 8.270 nan 0.000 0.449 722 K N -1.077 119.309 120.400 -0.024 0.000 2.362 722 K HA 0.068 4.378 4.320 -0.017 0.000 0.200 722 K C 0.959 177.569 176.600 0.017 0.000 1.046 722 K CA 1.374 57.656 56.287 -0.008 0.000 0.952 722 K CB -0.758 31.724 32.500 -0.030 0.000 0.753 722 K HN 0.340 nan 8.250 nan 0.000 0.466 723 N N 0.145 118.840 118.700 -0.008 0.000 2.270 723 N HA 0.255 4.985 4.740 -0.017 0.000 0.198 723 N C -0.737 175.030 175.510 0.429 0.000 1.117 723 N CA -0.110 53.019 53.050 0.131 0.000 0.845 723 N CB 0.219 38.639 38.487 -0.112 0.000 0.980 723 N HN 0.358 nan 8.380 nan 0.000 0.486 724 L N 0.396 121.828 121.223 0.349 0.000 2.362 724 L HA 0.549 4.879 4.340 -0.017 0.000 0.275 724 L C -1.147 175.848 176.870 0.210 0.000 0.998 724 L CA -0.765 54.290 54.840 0.358 0.000 0.820 724 L CB 1.923 44.204 42.059 0.370 0.000 1.270 724 L HN -0.279 nan 8.230 nan 0.000 0.415 725 V N 6.122 126.142 119.914 0.178 0.000 2.444 725 V HA 0.458 4.568 4.120 -0.017 0.000 0.294 725 V C -0.116 176.012 176.094 0.056 0.000 1.022 725 V CA -0.595 61.762 62.300 0.096 0.000 0.850 725 V CB 1.557 33.420 31.823 0.066 0.000 0.992 725 V HN 0.612 nan 8.190 nan 0.000 0.426 726 L N 4.042 125.288 121.223 0.038 0.000 2.357 726 L HA 0.842 5.172 4.340 -0.017 0.000 0.273 726 L C 0.978 177.846 176.870 -0.003 0.000 1.080 726 L CA 0.088 54.940 54.840 0.019 0.000 0.803 726 L CB 1.297 43.370 42.059 0.023 0.000 1.174 726 L HN 0.777 nan 8.230 nan 0.000 0.443 727 G N 1.422 110.213 108.800 -0.015 0.000 3.302 727 G HA2 0.335 4.285 3.960 -0.017 0.000 0.170 727 G HA3 0.335 4.285 3.960 -0.017 0.000 0.170 727 G C -0.913 173.978 174.900 -0.015 0.000 1.119 727 G CA -0.627 44.458 45.100 -0.025 0.000 0.826 727 G HN 0.617 nan 8.290 nan 0.000 0.646 728 K N -0.106 120.283 120.400 -0.018 0.000 2.276 728 K HA 0.365 4.675 4.320 -0.017 0.000 0.259 728 K C -0.607 175.997 176.600 0.007 0.000 1.001 728 K CA 0.019 56.303 56.287 -0.004 0.000 0.927 728 K CB 0.426 32.925 32.500 -0.001 0.000 0.969 728 K HN 0.157 nan 8.250 nan 0.000 0.490 729 T N 2.859 117.421 114.554 0.012 0.000 2.834 729 T HA 0.118 4.458 4.350 -0.017 0.000 0.298 729 T C 1.065 175.783 174.700 0.030 0.000 0.966 729 T CA -0.375 61.736 62.100 0.019 0.000 1.141 729 T CB 0.316 69.193 68.868 0.015 0.000 0.905 729 T HN 0.512 nan 8.240 nan 0.000 0.535 730 L N 2.400 123.648 121.223 0.041 0.000 2.354 730 L HA 0.376 4.706 4.340 -0.017 0.000 0.212 730 L C 1.333 178.231 176.870 0.047 0.000 1.091 730 L CA 0.059 54.935 54.840 0.059 0.000 0.828 730 L CB 0.090 42.205 42.059 0.093 0.000 0.973 730 L HN 0.803 nan 8.230 nan 0.000 0.461 731 G N -1.255 107.565 108.800 0.034 0.000 2.411 731 G HA2 0.382 4.332 3.960 -0.017 0.000 0.295 731 G HA3 0.382 4.332 3.960 -0.017 0.000 0.295 731 G C -1.536 173.372 174.900 0.014 0.000 1.542 731 G CA -0.512 44.602 45.100 0.024 0.000 0.814 731 G HN -0.199 nan 8.290 nan 0.000 0.557 732 E N -1.871 118.333 120.200 0.007 0.000 2.476 732 E HA 0.961 5.301 4.350 -0.017 0.000 0.246 732 E C 0.579 177.174 176.600 -0.009 0.000 0.872 732 E CA 0.181 56.580 56.400 -0.001 0.000 0.867 732 E CB 1.574 31.273 29.700 -0.001 0.000 1.533 732 E HN 2.451 nan 8.360 nan 0.000 0.399 733 G N -1.633 107.158 108.800 -0.014 0.000 2.302 733 G HA2 0.285 4.235 3.960 -0.017 0.000 0.276 733 G HA3 0.285 4.235 3.960 -0.017 0.000 0.276 733 G C 0.764 175.646 174.900 -0.030 0.000 1.316 733 G CA 0.932 46.018 45.100 -0.024 0.000 0.988 733 G HN 0.755 nan 8.290 nan 0.000 0.479 734 E N -1.582 118.593 120.200 -0.042 0.000 2.021 734 E HA 0.182 4.522 4.350 -0.017 0.000 0.200 734 E C 2.983 179.558 176.600 -0.041 0.000 1.015 734 E CA 3.887 60.260 56.400 -0.045 0.000 0.824 734 E CB -0.914 28.750 29.700 -0.061 0.000 0.762 734 E HN 2.141 nan 8.360 nan 0.000 0.454 735 F N 0.150 120.074 119.950 -0.044 0.000 2.694 735 F HA 0.597 5.114 4.527 -0.017 0.000 0.292 735 F C 1.576 177.355 175.800 -0.035 0.000 1.121 735 F CA 0.623 58.599 58.000 -0.040 0.000 1.352 735 F CB 0.318 39.290 39.000 -0.046 0.000 1.107 735 F HN 0.590 nan 8.300 nan 0.000 0.597 736 G N 0.032 108.813 108.800 -0.031 0.000 2.533 736 G HA2 0.514 4.464 3.960 -0.017 0.000 0.304 736 G HA3 0.514 4.464 3.960 -0.017 0.000 0.304 736 G C -1.177 173.713 174.900 -0.017 0.000 1.263 736 G CA -0.696 44.389 45.100 -0.025 0.000 0.964 736 G HN 0.420 nan 8.290 nan 0.000 0.479 737 K N 0.246 120.638 120.400 -0.013 0.000 2.221 737 K HA 0.678 4.988 4.320 -0.017 0.000 0.258 737 K C -1.336 175.266 176.600 0.002 0.000 0.944 737 K CA -0.577 55.707 56.287 -0.004 0.000 0.823 737 K CB 2.129 34.626 32.500 -0.004 0.000 1.113 737 K HN 0.231 nan 8.250 nan 0.000 0.431 738 V N 4.739 124.661 119.914 0.012 0.000 2.540 738 V HA 0.404 4.514 4.120 -0.017 0.000 0.302 738 V C -0.459 175.653 176.094 0.031 0.000 1.035 738 V CA -0.794 61.521 62.300 0.024 0.000 0.873 738 V CB 1.530 33.373 31.823 0.034 0.000 0.992 738 V HN 0.682 nan 8.190 nan 0.000 0.428 739 V N 1.824 121.757 119.914 0.032 0.000 2.960 739 V HA 0.678 4.788 4.120 -0.017 0.000 0.315 739 V C -0.345 175.767 176.094 0.030 0.000 1.087 739 V CA -1.170 61.146 62.300 0.027 0.000 0.982 739 V CB 1.828 33.660 31.823 0.015 0.000 1.039 739 V HN 0.790 nan 8.190 nan 0.000 0.437 740 K N 1.393 121.797 120.400 0.006 0.000 2.185 740 K HA 0.775 5.085 4.320 -0.017 0.000 0.271 740 K C -0.218 176.345 176.600 -0.062 0.000 1.013 740 K CA 0.349 56.604 56.287 -0.054 0.000 0.943 740 K CB 1.270 33.699 32.500 -0.117 0.000 0.998 740 K HN 1.278 nan 8.250 nan 0.000 0.468 741 A N 1.576 124.344 122.820 -0.086 0.000 2.568 741 A HA 0.570 4.880 4.320 -0.017 0.000 0.291 741 A C -1.290 176.268 177.584 -0.044 0.000 1.159 741 A CA -0.641 51.373 52.037 -0.039 0.000 0.679 741 A CB 1.956 20.963 19.000 0.013 0.000 1.285 741 A HN 0.582 nan 8.150 nan 0.000 0.428 742 T N -0.664 113.904 114.554 0.023 0.000 2.912 742 T HA 0.702 5.042 4.350 -0.017 0.000 0.299 742 T C -1.116 173.719 174.700 0.226 0.000 1.052 742 T CA 0.338 62.491 62.100 0.089 0.000 0.996 742 T CB 1.291 70.176 68.868 0.029 0.000 1.070 742 T HN 2.022 nan 8.240 nan 0.000 0.465 743 A N 3.573 126.533 122.820 0.234 0.000 2.356 743 A HA 0.754 5.064 4.320 -0.017 0.000 0.310 743 A C -1.250 176.514 177.584 0.300 0.000 1.075 743 A CA -0.621 51.557 52.037 0.236 0.000 0.746 743 A CB 0.787 19.666 19.000 -0.201 0.000 1.221 743 A HN 0.801 nan 8.150 nan 0.000 0.443 744 F N 3.165 123.249 119.950 0.224 0.000 2.411 744 F HA 0.412 4.923 4.527 -0.027 0.000 0.350 744 F C 1.013 176.916 175.800 0.173 0.000 1.114 744 F CA 0.591 58.518 58.000 -0.121 0.000 1.135 744 F CB 0.153 38.923 39.000 -0.384 0.000 1.120 744 F HN 0.878 nan 8.300 nan 0.000 0.495 745 H N 5.081 123.748 119.070 -0.671 0.000 2.750 745 H HA -0.204 4.336 4.556 -0.027 0.000 0.327 745 H C -1.256 174.051 175.328 -0.035 0.000 1.199 745 H CA -0.104 55.679 56.048 -0.441 0.000 1.149 745 H CB -0.496 29.000 29.762 -0.442 0.000 1.543 745 H HN 0.584 nan 8.280 nan 0.000 0.427 746 L N 3.383 124.523 121.223 -0.138 0.000 2.283 746 L HA 0.171 4.501 4.340 -0.017 0.000 0.287 746 L C 0.625 177.339 176.870 -0.260 0.000 1.073 746 L CA 0.290 55.009 54.840 -0.200 0.000 0.822 746 L CB 0.449 42.240 42.059 -0.446 0.000 1.186 746 L HN 0.356 nan 8.230 nan 0.000 0.436 747 K N 5.021 125.307 120.400 -0.191 0.000 3.730 747 K HA -0.258 4.052 4.320 -0.017 0.000 0.276 747 K C 1.011 177.490 176.600 -0.202 0.000 0.904 747 K CA 0.609 56.792 56.287 -0.172 0.000 0.741 747 K CB -1.602 30.845 32.500 -0.087 0.000 1.542 747 K HN 1.220 nan 8.250 nan 0.000 0.446 748 G N 0.116 108.741 108.800 -0.293 0.000 2.320 748 G HA2 -0.376 3.574 3.960 -0.017 0.000 0.242 748 G HA3 -0.376 3.574 3.960 -0.017 0.000 0.242 748 G C 0.019 174.849 174.900 -0.117 0.000 1.033 748 G CA 0.413 45.407 45.100 -0.176 0.000 0.620 748 G HN 0.468 nan 8.290 nan 0.000 0.517 749 R N 1.457 121.867 120.500 -0.151 0.000 2.351 749 R HA 0.578 4.908 4.340 -0.017 0.000 0.318 749 R C 0.858 177.111 176.300 -0.078 0.000 1.055 749 R CA 0.254 56.285 56.100 -0.114 0.000 0.968 749 R CB 0.746 30.951 30.300 -0.158 0.000 0.974 749 R HN 0.632 nan 8.270 nan 0.000 0.439 750 A N 3.138 125.925 122.820 -0.055 0.000 2.498 750 A HA 0.451 4.761 4.320 -0.017 0.000 0.239 750 A C 1.140 178.608 177.584 -0.194 0.000 1.068 750 A CA 0.646 52.618 52.037 -0.109 0.000 0.766 750 A CB -0.237 18.716 19.000 -0.079 0.000 1.003 750 A HN 0.946 nan 8.150 nan 0.000 0.497 751 G N 0.415 108.985 108.800 -0.384 0.000 2.598 751 G HA2 -0.186 3.764 3.960 -0.017 0.000 0.244 751 G HA3 -0.186 3.764 3.960 -0.017 0.000 0.244 751 G C -0.316 174.377 174.900 -0.344 0.000 1.302 751 G CA 0.296 45.212 45.100 -0.307 0.000 0.903 751 G HN 1.095 nan 8.290 nan 0.000 0.575 752 Y N 0.888 121.229 120.300 0.067 0.000 2.304 752 Y HA 0.558 5.101 4.550 -0.011 0.000 0.328 752 Y C 1.160 177.055 175.900 -0.008 0.000 1.123 752 Y CA 0.430 58.584 58.100 0.091 0.000 1.218 752 Y CB 1.864 40.406 38.460 0.137 0.000 1.207 752 Y HN 0.549 nan 8.280 nan 0.000 0.495 753 T N 2.097 116.718 114.554 0.111 0.000 2.807 753 T HA 0.266 4.606 4.350 -0.017 0.000 0.279 753 T C -0.281 174.427 174.700 0.012 0.000 0.993 753 T CA -0.909 61.192 62.100 0.000 0.000 0.970 753 T CB 0.999 69.769 68.868 -0.163 0.000 0.950 753 T HN 0.480 nan 8.240 nan 0.000 0.441 754 T N 3.433 117.985 114.554 -0.004 0.000 2.851 754 T HA 0.511 4.851 4.350 -0.017 0.000 0.298 754 T C 0.401 175.094 174.700 -0.012 0.000 0.977 754 T CA -0.442 61.616 62.100 -0.070 0.000 1.126 754 T CB 0.245 69.018 68.868 -0.158 0.000 0.916 754 T HN 0.601 nan 8.240 nan 0.000 0.529 755 V N -0.088 119.813 119.914 -0.022 0.000 3.160 755 V HA 1.027 5.137 4.120 -0.017 0.000 0.310 755 V C -0.633 175.525 176.094 0.107 0.000 1.181 755 V CA -1.589 60.783 62.300 0.120 0.000 1.047 755 V CB 1.659 33.545 31.823 0.106 0.000 1.068 755 V HN 0.971 nan 8.190 nan 0.000 0.441 756 A N 0.666 123.600 122.820 0.190 0.000 2.337 756 A HA 0.933 5.243 4.320 -0.017 0.000 0.331 756 A C -0.858 176.780 177.584 0.091 0.000 1.137 756 A CA -0.779 51.348 52.037 0.151 0.000 0.807 756 A CB 1.838 20.961 19.000 0.205 0.000 1.250 756 A HN 1.458 nan 8.150 nan 0.000 0.468 757 V N 2.135 122.085 119.914 0.059 0.000 2.483 757 V HA 0.384 4.494 4.120 -0.017 0.000 0.297 757 V C -0.082 176.023 176.094 0.019 0.000 1.027 757 V CA -0.646 61.674 62.300 0.033 0.000 0.855 757 V CB 1.666 33.507 31.823 0.030 0.000 0.995 757 V HN 0.932 nan 8.190 nan 0.000 0.424 758 K N 6.395 126.795 120.400 -0.000 0.000 2.156 758 K HA 0.816 5.126 4.320 -0.017 0.000 0.271 758 K C -0.501 176.078 176.600 -0.033 0.000 0.995 758 K CA -0.535 55.745 56.287 -0.012 0.000 0.890 758 K CB 1.247 33.740 32.500 -0.013 0.000 1.073 758 K HN 0.835 nan 8.250 nan 0.000 0.454 759 M N 2.365 121.948 119.600 -0.028 0.000 2.704 759 M HA 0.415 4.885 4.480 -0.017 0.000 0.284 759 M C -1.207 175.072 176.300 -0.035 0.000 1.275 759 M CA -1.142 54.136 55.300 -0.037 0.000 0.811 759 M CB 1.120 33.707 32.600 -0.022 0.000 1.741 759 M HN 0.320 nan 8.290 nan 0.000 0.458 760 L N 1.970 123.169 121.223 -0.041 0.000 2.461 760 L HA 0.302 4.632 4.340 -0.017 0.000 0.272 760 L C 0.360 177.215 176.870 -0.024 0.000 1.197 760 L CA -0.216 54.603 54.840 -0.036 0.000 0.836 760 L CB 0.321 42.356 42.059 -0.040 0.000 1.105 760 L HN 0.695 nan 8.230 nan 0.000 0.477 761 K N 0.859 121.246 120.400 -0.022 0.000 2.120 761 K HA 0.126 4.436 4.320 -0.017 0.000 0.245 761 K C -0.051 176.540 176.600 -0.015 0.000 1.024 761 K CA -0.632 55.646 56.287 -0.016 0.000 0.906 761 K CB 0.467 32.958 32.500 -0.015 0.000 1.051 761 K HN 0.390 nan 8.250 nan 0.000 0.491 762 E N 1.741 121.934 120.200 -0.011 0.000 2.467 762 E HA -0.091 4.249 4.350 -0.017 0.000 0.264 762 E C -0.081 176.513 176.600 -0.011 0.000 1.020 762 E CA -0.025 56.369 56.400 -0.009 0.000 0.945 762 E CB -0.153 29.543 29.700 -0.006 0.000 0.942 762 E HN 0.701 nan 8.360 nan 0.000 0.449 763 N N -1.541 117.153 118.700 -0.010 0.000 2.740 763 N HA -0.195 4.535 4.740 -0.017 0.000 0.248 763 N C -0.272 175.229 175.510 -0.014 0.000 1.062 763 N CA 0.856 53.900 53.050 -0.011 0.000 0.704 763 N CB -1.813 36.669 38.487 -0.008 0.000 0.968 763 N HN 0.776 nan 8.380 nan 0.000 0.547 764 A N 0.138 122.948 122.820 -0.017 0.000 2.531 764 A HA 0.422 4.732 4.320 -0.017 0.000 0.236 764 A C 1.051 178.622 177.584 -0.021 0.000 1.062 764 A CA 0.511 52.535 52.037 -0.022 0.000 0.760 764 A CB 0.307 19.291 19.000 -0.028 0.000 0.995 764 A HN 0.600 nan 8.150 nan 0.000 0.501 765 S N 1.922 117.609 115.700 -0.022 0.000 2.687 765 S HA 0.570 5.030 4.470 -0.017 0.000 0.283 765 S C -2.008 172.577 174.600 -0.024 0.000 1.170 765 S CA -1.117 57.071 58.200 -0.020 0.000 1.008 765 S CB 0.960 64.148 63.200 -0.019 0.000 1.026 765 S HN 0.415 nan 8.310 nan 0.000 0.541 766 P HA -0.071 nan 4.420 nan 0.000 0.218 766 P C 1.624 178.908 177.300 -0.027 0.000 1.148 766 P CA 1.182 64.268 63.100 -0.023 0.000 0.822 766 P CB -0.108 31.582 31.700 -0.016 0.000 0.784 767 S N -0.740 114.944 115.700 -0.026 0.000 2.368 767 S HA -0.178 4.282 4.470 -0.017 0.000 0.224 767 S C 1.827 176.405 174.600 -0.036 0.000 1.029 767 S CA 1.328 59.511 58.200 -0.030 0.000 0.988 767 S CB -0.579 62.605 63.200 -0.027 0.000 0.838 767 S HN 0.176 nan 8.310 nan 0.000 0.462 768 E N 0.251 120.429 120.200 -0.036 0.000 2.072 768 E HA -0.076 4.264 4.350 -0.017 0.000 0.190 768 E C 2.015 178.587 176.600 -0.047 0.000 0.982 768 E CA 1.010 57.386 56.400 -0.041 0.000 0.803 768 E CB -0.228 29.450 29.700 -0.036 0.000 0.755 768 E HN 0.354 nan 8.360 nan 0.000 0.453 769 L N 1.600 122.793 121.223 -0.049 0.000 1.989 769 L HA -0.208 4.122 4.340 -0.017 0.000 0.211 769 L C 2.356 179.187 176.870 -0.066 0.000 1.071 769 L CA 1.887 56.689 54.840 -0.064 0.000 0.749 769 L CB -0.452 41.569 42.059 -0.062 0.000 0.890 769 L HN -0.052 nan 8.230 nan 0.000 0.431 770 R N -0.598 119.872 120.500 -0.050 0.000 2.096 770 R HA -0.222 4.108 4.340 -0.017 0.000 0.240 770 R C 1.962 178.239 176.300 -0.040 0.000 1.139 770 R CA 2.182 58.257 56.100 -0.042 0.000 0.952 770 R CB -0.492 29.789 30.300 -0.032 0.000 0.854 770 R HN 0.442 nan 8.270 nan 0.000 0.436 771 D N 0.504 120.879 120.400 -0.043 0.000 2.123 771 D HA -0.183 4.447 4.640 -0.017 0.000 0.196 771 D C 1.831 178.112 176.300 -0.031 0.000 0.992 771 D CA 0.998 54.973 54.000 -0.042 0.000 0.833 771 D CB -0.272 40.498 40.800 -0.050 0.000 0.954 771 D HN 0.189 nan 8.370 nan 0.000 0.455 772 L N 0.426 121.624 121.223 -0.041 0.000 2.046 772 L HA -0.082 4.248 4.340 -0.017 0.000 0.208 772 L C 2.140 179.000 176.870 -0.018 0.000 1.077 772 L CA 1.296 56.112 54.840 -0.041 0.000 0.747 772 L CB -0.439 41.576 42.059 -0.074 0.000 0.896 772 L HN 0.032 nan 8.230 nan 0.000 0.432 773 L N -1.690 119.511 121.223 -0.038 0.000 2.141 773 L HA -0.163 4.167 4.340 -0.017 0.000 0.209 773 L C 2.641 179.553 176.870 0.070 0.000 1.094 773 L CA 1.310 56.151 54.840 0.001 0.000 0.763 773 L CB -0.606 41.411 42.059 -0.071 0.000 0.908 773 L HN 0.302 nan 8.230 nan 0.000 0.437 774 S N -0.284 115.431 115.700 0.025 0.000 2.357 774 S HA -0.227 4.233 4.470 -0.017 0.000 0.221 774 S C 1.930 176.549 174.600 0.031 0.000 1.031 774 S CA 1.520 59.728 58.200 0.014 0.000 0.982 774 S CB -0.033 63.161 63.200 -0.010 0.000 0.853 774 S HN 0.483 nan 8.310 nan 0.000 0.458 775 E N -0.168 120.064 120.200 0.053 0.000 2.070 775 E HA -0.211 4.129 4.350 -0.017 0.000 0.197 775 E C 1.824 178.483 176.600 0.099 0.000 1.004 775 E CA 1.598 58.052 56.400 0.091 0.000 0.805 775 E CB -0.467 29.284 29.700 0.086 0.000 0.744 775 E HN 0.516 nan 8.360 nan 0.000 0.451 776 F N 2.173 122.074 119.950 -0.082 0.000 2.043 776 F HA -0.274 4.239 4.527 -0.025 0.000 0.297 776 F C 2.144 177.840 175.800 -0.174 0.000 1.121 776 F CA 2.209 60.133 58.000 -0.126 0.000 1.199 776 F CB -1.259 37.707 39.000 -0.057 0.000 0.968 776 F HN 0.149 nan 8.300 nan 0.000 0.478 777 N N 0.015 118.619 118.700 -0.159 0.000 2.094 777 N HA -0.184 4.546 4.740 -0.017 0.000 0.191 777 N C 1.715 177.081 175.510 -0.240 0.000 1.023 777 N CA 2.010 54.903 53.050 -0.262 0.000 0.857 777 N CB -0.422 37.998 38.487 -0.111 0.000 1.013 777 N HN 0.209 nan 8.380 nan 0.000 0.426 778 V N 0.356 120.173 119.914 -0.163 0.000 2.379 778 V HA -0.100 4.010 4.120 -0.017 0.000 0.245 778 V C 2.254 178.158 176.094 -0.317 0.000 1.044 778 V CA 1.147 63.339 62.300 -0.181 0.000 1.036 778 V CB -0.451 31.326 31.823 -0.075 0.000 0.664 778 V HN 0.351 nan 8.190 nan 0.000 0.453 779 L N -0.465 120.548 121.223 -0.349 0.000 2.141 779 L HA -0.180 4.150 4.340 -0.017 0.000 0.209 779 L C 2.517 179.131 176.870 -0.425 0.000 1.094 779 L CA 1.483 56.072 54.840 -0.418 0.000 0.763 779 L CB -0.570 41.317 42.059 -0.288 0.000 0.908 779 L HN 0.287 nan 8.230 nan 0.000 0.437 780 K N -0.103 119.956 120.400 -0.569 0.000 2.160 780 K HA -0.249 4.061 4.320 -0.017 0.000 0.206 780 K C 1.898 178.381 176.600 -0.195 0.000 1.047 780 K CA 1.512 57.421 56.287 -0.629 0.000 0.930 780 K CB -0.090 31.970 32.500 -0.734 0.000 0.720 780 K HN 0.470 nan 8.250 nan 0.000 0.450 781 Q N -0.000 119.695 119.800 -0.174 0.000 2.384 781 Q HA 0.050 4.380 4.340 -0.017 0.000 0.207 781 Q C 0.143 176.134 176.000 -0.015 0.000 0.904 781 Q CA -0.047 55.717 55.803 -0.065 0.000 0.933 781 Q CB 0.868 29.558 28.738 -0.080 0.000 1.077 781 Q HN 0.135 nan 8.270 nan 0.000 0.522 782 V N -1.292 118.585 119.914 -0.061 0.000 2.630 782 V HA 0.638 4.748 4.120 -0.017 0.000 0.305 782 V C -0.979 175.138 176.094 0.039 0.000 1.046 782 V CA -0.872 61.461 62.300 0.056 0.000 0.934 782 V CB 1.830 33.640 31.823 -0.021 0.000 1.003 782 V HN 0.113 nan 8.190 nan 0.000 0.451 783 N N 2.060 120.809 118.700 0.082 0.000 2.697 783 N HA 0.526 5.256 4.740 -0.017 0.000 0.271 783 N C -1.448 173.896 175.510 -0.276 0.000 1.149 783 N CA -0.519 52.496 53.050 -0.059 0.000 0.939 783 N CB 1.035 39.519 38.487 -0.005 0.000 1.534 783 N HN 1.057 nan 8.380 nan 0.000 0.556 784 H N 1.868 120.692 119.070 -0.409 0.000 3.094 784 H HA 0.209 4.754 4.556 -0.017 0.000 0.335 784 H C -2.570 172.560 175.328 -0.329 0.000 1.254 784 H CA -1.176 54.551 56.048 -0.536 0.000 1.240 784 H CB 2.133 31.345 29.762 -0.917 0.000 1.936 784 H HN 0.230 nan 8.280 nan 0.000 0.536 785 P HA -0.065 nan 4.420 nan 0.000 0.221 785 P C 0.460 177.434 177.300 -0.543 0.000 1.145 785 P CA 1.248 63.973 63.100 -0.625 0.000 0.795 785 P CB 0.141 31.351 31.700 -0.817 0.000 0.775 786 H N -2.009 117.155 119.070 0.156 0.000 2.486 786 H HA 0.341 4.887 4.556 -0.016 0.000 0.284 786 H C -0.188 175.220 175.328 0.132 0.000 1.103 786 H CA -0.148 55.996 56.048 0.160 0.000 1.089 786 H CB 0.493 30.344 29.762 0.148 0.000 1.603 786 H HN -0.047 nan 8.280 nan 0.000 0.557 787 V N 1.714 121.741 119.914 0.187 0.000 2.588 787 V HA 0.130 4.240 4.120 -0.017 0.000 0.304 787 V C 0.327 176.471 176.094 0.083 0.000 1.042 787 V CA -1.030 61.374 62.300 0.173 0.000 0.877 787 V CB 2.651 34.568 31.823 0.157 0.000 0.996 787 V HN 0.044 nan 8.190 nan 0.000 0.425 788 I N 4.414 125.059 120.570 0.124 0.000 2.845 788 I HA -0.001 4.159 4.170 -0.017 0.000 0.296 788 I C 0.577 176.654 176.117 -0.067 0.000 1.216 788 I CA 0.728 62.049 61.300 0.035 0.000 1.438 788 I CB 0.179 38.227 38.000 0.080 0.000 1.342 788 I HN 0.638 nan 8.210 nan 0.000 0.577 789 K N 7.312 127.621 120.400 -0.152 0.000 2.211 789 K HA 0.315 4.625 4.320 -0.017 0.000 0.275 789 K C -0.955 175.410 176.600 -0.392 0.000 1.024 789 K CA -0.885 55.254 56.287 -0.246 0.000 0.887 789 K CB 0.850 33.197 32.500 -0.256 0.000 1.084 789 K HN 0.564 nan 8.250 nan 0.000 0.463 790 L N 5.163 126.224 121.223 -0.270 0.000 2.367 790 L HA 0.119 4.450 4.340 -0.017 0.000 0.275 790 L C -0.269 176.530 176.870 -0.119 0.000 1.129 790 L CA 0.553 55.264 54.840 -0.215 0.000 0.839 790 L CB 0.443 42.371 42.059 -0.219 0.000 1.133 790 L HN 0.756 nan 8.230 nan 0.000 0.453 791 Y N 3.808 124.207 120.300 0.165 0.000 2.441 791 Y HA 0.499 5.038 4.550 -0.019 0.000 0.288 791 Y C 1.428 177.525 175.900 0.330 0.000 1.118 791 Y CA 0.121 58.335 58.100 0.190 0.000 1.215 791 Y CB 0.524 38.978 38.460 -0.009 0.000 1.118 791 Y HN 0.757 nan 8.280 nan 0.000 0.547 792 G N -0.558 108.507 108.800 0.441 0.000 2.325 792 G HA2 0.561 4.511 3.960 -0.017 0.000 0.295 792 G HA3 0.561 4.511 3.960 -0.017 0.000 0.295 792 G C -2.060 172.982 174.900 0.237 0.000 1.274 792 G CA -0.247 45.144 45.100 0.486 0.000 0.857 792 G HN 0.245 nan 8.290 nan 0.000 0.499 793 A N -1.743 121.212 122.820 0.225 0.000 2.606 793 A HA 0.683 4.993 4.320 -0.017 0.000 0.293 793 A C -0.971 176.710 177.584 0.162 0.000 1.082 793 A CA -0.270 51.768 52.037 0.001 0.000 0.685 793 A CB 1.194 19.935 19.000 -0.431 0.000 1.284 793 A HN 1.653 nan 8.150 nan 0.000 0.408 794 C N 1.477 120.843 119.300 0.111 0.000 2.264 794 C HA 0.681 5.131 4.460 -0.017 0.000 0.324 794 C C 1.604 176.661 174.990 0.111 0.000 1.267 794 C CA 0.305 59.409 59.018 0.143 0.000 1.618 794 C CB 0.282 28.108 27.740 0.143 0.000 2.278 794 C HN 1.073 nan 8.230 nan 0.000 0.499 795 S N 1.802 117.601 115.700 0.166 0.000 2.741 795 S HA -0.034 4.426 4.470 -0.017 0.000 0.245 795 S C 1.445 176.143 174.600 0.164 0.000 1.083 795 S CA 0.141 58.470 58.200 0.215 0.000 0.873 795 S CB -0.099 63.401 63.200 0.499 0.000 0.814 795 S HN 0.688 nan 8.310 nan 0.000 0.476 796 Q N 1.466 121.347 119.800 0.134 0.000 2.079 796 Q HA 0.156 4.486 4.340 -0.017 0.000 0.200 796 Q C 0.700 176.742 176.000 0.071 0.000 0.974 796 Q CA 1.696 57.559 55.803 0.099 0.000 0.840 796 Q CB -0.929 27.853 28.738 0.073 0.000 0.898 796 Q HN 0.886 nan 8.270 nan 0.000 0.430 797 D N -0.574 119.863 120.400 0.061 0.000 2.408 797 D HA 0.507 5.137 4.640 -0.017 0.000 0.243 797 D C 0.569 176.895 176.300 0.043 0.000 1.075 797 D CA 0.139 54.165 54.000 0.044 0.000 0.832 797 D CB 0.892 41.711 40.800 0.031 0.000 1.162 797 D HN 0.260 nan 8.370 nan 0.000 0.515 798 G N 1.823 110.644 108.800 0.034 0.000 2.642 798 G HA2 -0.028 3.922 3.960 -0.017 0.000 0.231 798 G HA3 -0.028 3.922 3.960 -0.017 0.000 0.231 798 G C -2.294 172.619 174.900 0.022 0.000 1.338 798 G CA -0.268 44.847 45.100 0.026 0.000 0.883 798 G HN 0.880 nan 8.290 nan 0.000 0.570 799 P HA 0.484 nan 4.420 nan 0.000 0.272 799 P C 0.143 177.436 177.300 -0.012 0.000 1.230 799 P CA -0.734 62.363 63.100 -0.006 0.000 0.788 799 P CB 0.538 32.231 31.700 -0.010 0.000 0.949 800 L N 2.530 123.726 121.223 -0.045 0.000 2.499 800 L HA 0.131 4.461 4.340 -0.017 0.000 0.273 800 L C -0.838 175.984 176.870 -0.081 0.000 1.195 800 L CA 0.825 55.616 54.840 -0.082 0.000 0.882 800 L CB -0.724 41.233 42.059 -0.170 0.000 1.133 800 L HN 0.176 nan 8.230 nan 0.000 0.483 801 L N 6.708 127.883 121.223 -0.081 0.000 2.409 801 L HA 0.471 4.801 4.340 -0.017 0.000 0.272 801 L C -0.977 175.816 176.870 -0.127 0.000 0.980 801 L CA -0.644 54.157 54.840 -0.065 0.000 0.826 801 L CB 1.741 43.803 42.059 0.004 0.000 1.268 801 L HN 0.505 nan 8.230 nan 0.000 0.407 802 L N 4.549 125.689 121.223 -0.139 0.000 2.307 802 L HA 0.577 4.907 4.340 -0.017 0.000 0.284 802 L C -0.519 176.316 176.870 -0.059 0.000 1.023 802 L CA -0.556 54.177 54.840 -0.179 0.000 0.810 802 L CB 2.052 43.997 42.059 -0.191 0.000 1.231 802 L HN 0.490 nan 8.230 nan 0.000 0.423 803 I N 4.503 125.061 120.570 -0.020 0.000 2.330 803 I HA 0.429 4.589 4.170 -0.017 0.000 0.289 803 I C -0.073 176.093 176.117 0.081 0.000 1.001 803 I CA -0.671 60.657 61.300 0.047 0.000 1.193 803 I CB 1.659 39.676 38.000 0.027 0.000 1.345 803 I HN 0.367 nan 8.210 nan 0.000 0.461 804 V N 1.723 121.683 119.914 0.076 0.000 3.040 804 V HA 0.506 4.616 4.120 -0.017 0.000 0.312 804 V C -0.085 176.041 176.094 0.054 0.000 1.115 804 V CA -1.018 61.251 62.300 -0.051 0.000 0.998 804 V CB 1.791 33.575 31.823 -0.064 0.000 1.042 804 V HN 0.820 nan 8.190 nan 0.000 0.433 805 E N 1.402 121.486 120.200 -0.193 0.000 3.056 805 E HA -0.178 4.162 4.350 -0.017 0.000 0.264 805 E C -1.229 175.467 176.600 0.160 0.000 0.899 805 E CA 0.343 56.788 56.400 0.074 0.000 0.966 805 E CB 0.078 29.715 29.700 -0.105 0.000 0.913 805 E HN 0.798 nan 8.360 nan 0.000 0.522 806 Y N 3.704 124.062 120.300 0.097 0.000 2.359 806 Y HA 0.372 4.912 4.550 -0.017 0.000 0.334 806 Y C -0.427 175.478 175.900 0.007 0.000 1.058 806 Y CA -0.607 57.518 58.100 0.041 0.000 1.244 806 Y CB 0.827 39.309 38.460 0.038 0.000 1.187 806 Y HN 0.476 nan 8.280 nan 0.000 0.510 807 A N 7.720 130.196 122.820 -0.574 0.000 2.341 807 A HA 0.254 4.564 4.320 -0.017 0.000 0.326 807 A C 1.344 178.394 177.584 -0.890 0.000 1.402 807 A CA -0.628 51.087 52.037 -0.536 0.000 0.957 807 A CB 0.125 18.971 19.000 -0.258 0.000 1.151 807 A HN 1.039 nan 8.150 nan 0.000 0.533 808 K N 1.869 121.715 120.400 -0.923 0.000 2.144 808 K HA -0.219 4.091 4.320 -0.017 0.000 0.209 808 K C 0.223 176.453 176.600 -0.616 0.000 1.047 808 K CA 2.218 58.012 56.287 -0.822 0.000 0.927 808 K CB -0.223 31.852 32.500 -0.709 0.000 0.716 808 K HN 0.835 nan 8.250 nan 0.000 0.454 809 Y N -0.102 120.088 120.300 -0.183 0.000 2.457 809 Y HA 0.205 4.746 4.550 -0.016 0.000 0.263 809 Y C 1.225 177.115 175.900 -0.016 0.000 1.164 809 Y CA -0.074 58.006 58.100 -0.032 0.000 1.274 809 Y CB 0.799 39.244 38.460 -0.026 0.000 1.097 809 Y HN 0.367 nan 8.280 nan 0.000 0.523 810 G N 0.700 109.491 108.800 -0.014 0.000 2.553 810 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.242 810 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.242 810 G C -0.019 174.887 174.900 0.010 0.000 1.277 810 G CA -0.331 44.775 45.100 0.010 0.000 0.910 810 G HN 0.569 nan 8.290 nan 0.000 0.576 811 S N -0.308 115.414 115.700 0.036 0.000 2.576 811 S HA 0.439 4.899 4.470 -0.017 0.000 0.276 811 S C 1.555 176.184 174.600 0.048 0.000 1.339 811 S CA 0.387 58.600 58.200 0.022 0.000 1.039 811 S CB 1.568 64.783 63.200 0.025 0.000 0.902 811 S HN 1.899 nan 8.310 nan 0.000 0.516 812 L N 2.313 123.536 121.223 0.001 0.000 2.042 812 L HA -0.078 4.252 4.340 -0.017 0.000 0.210 812 L C 2.749 179.694 176.870 0.125 0.000 1.076 812 L CA 2.044 56.894 54.840 0.017 0.000 0.749 812 L CB -1.031 41.009 42.059 -0.031 0.000 0.893 812 L HN 0.970 nan 8.230 nan 0.000 0.432 813 R N -0.804 119.757 120.500 0.103 0.000 2.080 813 R HA -0.158 4.172 4.340 -0.017 0.000 0.236 813 R C 2.190 178.563 176.300 0.121 0.000 1.137 813 R CA 1.630 57.803 56.100 0.121 0.000 0.943 813 R CB -0.915 29.451 30.300 0.111 0.000 0.846 813 R HN 0.543 nan 8.270 nan 0.000 0.431 814 G N 0.268 109.137 108.800 0.115 0.000 2.446 814 G HA2 -0.330 3.620 3.960 -0.017 0.000 0.217 814 G HA3 -0.330 3.620 3.960 -0.017 0.000 0.217 814 G C 1.303 176.284 174.900 0.134 0.000 1.168 814 G CA 0.775 45.941 45.100 0.111 0.000 0.771 814 G HN 0.429 nan 8.290 nan 0.000 0.551 815 F N 1.181 121.140 119.950 0.014 0.000 2.095 815 F HA -0.023 4.495 4.527 -0.016 0.000 0.298 815 F C 2.483 178.285 175.800 0.003 0.000 1.104 815 F CA 1.339 59.338 58.000 -0.003 0.000 1.232 815 F CB -0.176 38.790 39.000 -0.056 0.000 0.987 815 F HN 0.053 nan 8.300 nan 0.000 0.475 816 L N -0.193 121.114 121.223 0.140 0.000 2.083 816 L HA -0.187 4.143 4.340 -0.017 0.000 0.209 816 L C 2.578 179.431 176.870 -0.027 0.000 1.083 816 L CA 1.400 56.273 54.840 0.055 0.000 0.752 816 L CB -0.600 41.540 42.059 0.136 0.000 0.899 816 L HN 0.048 nan 8.230 nan 0.000 0.433 817 R N -0.595 119.907 120.500 0.003 0.000 2.148 817 R HA -0.103 4.227 4.340 -0.017 0.000 0.223 817 R C 2.107 178.382 176.300 -0.041 0.000 1.088 817 R CA 0.858 56.955 56.100 -0.005 0.000 0.985 817 R CB -0.096 30.221 30.300 0.029 0.000 0.880 817 R HN 0.159 nan 8.270 nan 0.000 0.451 818 E N 0.173 120.326 120.200 -0.077 0.000 2.478 818 E HA 0.047 4.387 4.350 -0.017 0.000 0.198 818 E C 0.294 176.801 176.600 -0.155 0.000 1.046 818 E CA 0.172 56.509 56.400 -0.105 0.000 0.870 818 E CB 0.383 30.012 29.700 -0.119 0.000 0.818 818 E HN 0.271 nan 8.360 nan 0.000 0.527 819 S N -1.062 114.530 115.700 -0.179 0.000 2.758 819 S HA 0.839 5.299 4.470 -0.017 0.000 0.292 819 S C 0.518 175.055 174.600 -0.105 0.000 1.131 819 S CA -0.245 57.844 58.200 -0.185 0.000 0.997 819 S CB 1.471 64.531 63.200 -0.235 0.000 1.111 819 S HN 0.492 nan 8.310 nan 0.000 0.552 847 T N -1.289 113.219 114.554 -0.077 0.000 2.927 847 T HA 0.355 4.695 4.350 -0.017 0.000 0.281 847 T C 0.858 175.489 174.700 -0.114 0.000 0.998 847 T CA -0.693 61.355 62.100 -0.086 0.000 1.019 847 T CB 1.639 70.460 68.868 -0.079 0.000 1.061 847 T HN 0.586 nan 8.240 nan 0.000 0.518 848 M N 1.825 121.369 119.600 -0.094 0.000 2.144 848 M HA 0.066 4.536 4.480 -0.017 0.000 0.260 848 M C 2.115 178.342 176.300 -0.121 0.000 1.067 848 M CA 2.155 57.397 55.300 -0.096 0.000 1.095 848 M CB -1.396 31.161 32.600 -0.071 0.000 1.365 848 M HN 0.906 nan 8.290 nan 0.000 0.406 849 G N -0.721 108.005 108.800 -0.123 0.000 2.422 849 G HA2 -0.187 3.763 3.960 -0.017 0.000 0.218 849 G HA3 -0.187 3.763 3.960 -0.017 0.000 0.218 849 G C 1.237 176.005 174.900 -0.221 0.000 1.140 849 G CA 0.928 45.945 45.100 -0.138 0.000 0.775 849 G HN 0.472 nan 8.290 nan 0.000 0.545 850 D N 0.840 121.062 120.400 -0.296 0.000 2.097 850 D HA -0.090 4.540 4.640 -0.017 0.000 0.195 850 D C 2.695 178.395 176.300 -1.000 0.000 0.989 850 D CA 0.535 54.177 54.000 -0.597 0.000 0.827 850 D CB -0.277 40.235 40.800 -0.480 0.000 0.966 850 D HN 0.285 nan 8.370 nan 0.000 0.456 851 L N 0.521 121.410 121.223 -0.558 0.000 2.012 851 L HA -0.184 4.146 4.340 -0.017 0.000 0.210 851 L C 2.657 179.435 176.870 -0.154 0.000 1.073 851 L CA 0.966 55.616 54.840 -0.317 0.000 0.748 851 L CB -0.503 41.483 42.059 -0.122 0.000 0.891 851 L HN 0.005 nan 8.230 nan 0.000 0.431 852 I N -0.667 119.834 120.570 -0.115 0.000 2.226 852 I HA -0.302 3.858 4.170 -0.017 0.000 0.245 852 I C 2.902 179.067 176.117 0.079 0.000 1.100 852 I CA 1.338 62.641 61.300 0.004 0.000 1.374 852 I CB -0.293 37.697 38.000 -0.017 0.000 1.057 852 I HN 0.231 nan 8.210 nan 0.000 0.413 853 S N 0.745 116.426 115.700 -0.032 0.000 2.359 853 S HA -0.204 4.256 4.470 -0.017 0.000 0.224 853 S C 2.082 176.879 174.600 0.329 0.000 1.035 853 S CA 1.567 59.821 58.200 0.091 0.000 1.018 853 S CB -0.317 62.850 63.200 -0.054 0.000 0.876 853 S HN 0.292 nan 8.310 nan 0.000 0.448 854 F N 2.140 122.162 119.950 0.120 0.000 2.069 854 F HA 0.013 4.531 4.527 -0.016 0.000 0.298 854 F C 2.908 178.770 175.800 0.104 0.000 1.113 854 F CA 0.457 58.504 58.000 0.078 0.000 1.214 854 F CB -1.761 37.269 39.000 0.050 0.000 0.978 854 F HN 0.319 nan 8.300 nan 0.000 0.474 855 A N -0.852 122.175 122.820 0.344 0.000 1.940 855 A HA -0.265 4.045 4.320 -0.017 0.000 0.219 855 A C 2.177 180.018 177.584 0.428 0.000 1.176 855 A CA 1.677 53.925 52.037 0.351 0.000 0.631 855 A CB -1.684 17.495 19.000 0.299 0.000 0.814 855 A HN 0.613 nan 8.150 nan 0.000 0.446 856 W N 0.427 121.833 121.300 0.177 0.000 2.409 856 W HA -0.128 4.522 4.660 -0.016 0.000 0.299 856 W C 2.234 178.769 176.519 0.026 0.000 1.203 856 W CA 1.743 59.152 57.345 0.108 0.000 1.298 856 W CB -0.204 29.294 29.460 0.063 0.000 1.127 856 W HN 0.432 nan 8.180 nan 0.000 0.528 857 Q N 0.286 120.052 119.800 -0.058 0.000 2.084 857 Q HA -0.216 4.114 4.340 -0.017 0.000 0.202 857 Q C 2.163 177.830 176.000 -0.554 0.000 0.978 857 Q CA 2.282 57.710 55.803 -0.625 0.000 0.844 857 Q CB -0.450 27.947 28.738 -0.568 0.000 0.898 857 Q HN 0.419 nan 8.270 nan 0.000 0.426 858 I N -0.134 120.322 120.570 -0.191 0.000 2.252 858 I HA -0.266 3.894 4.170 -0.017 0.000 0.245 858 I C 2.560 178.579 176.117 -0.162 0.000 1.102 858 I CA 0.867 62.131 61.300 -0.061 0.000 1.385 858 I CB -0.305 37.798 38.000 0.172 0.000 1.064 858 I HN 0.126 nan 8.210 nan 0.000 0.414 859 S N 0.066 115.652 115.700 -0.189 0.000 2.368 859 S HA -0.209 4.251 4.470 -0.017 0.000 0.225 859 S C 2.093 176.397 174.600 -0.494 0.000 1.030 859 S CA 1.331 59.258 58.200 -0.454 0.000 0.999 859 S CB -0.111 62.867 63.200 -0.370 0.000 0.844 859 S HN 0.365 nan 8.310 nan 0.000 0.459 860 Q N 0.337 119.779 119.800 -0.597 0.000 2.084 860 Q HA -0.047 4.283 4.340 -0.017 0.000 0.202 860 Q C 2.398 178.177 176.000 -0.368 0.000 0.978 860 Q CA 1.612 57.136 55.803 -0.466 0.000 0.844 860 Q CB -1.282 27.110 28.738 -0.576 0.000 0.898 860 Q HN 0.653 nan 8.270 nan 0.000 0.426 861 G N 0.781 109.374 108.800 -0.346 0.000 2.446 861 G HA2 -0.241 3.709 3.960 -0.017 0.000 0.217 861 G HA3 -0.241 3.709 3.960 -0.017 0.000 0.217 861 G C 1.425 176.097 174.900 -0.379 0.000 1.168 861 G CA 0.864 45.715 45.100 -0.416 0.000 0.771 861 G HN 0.172 nan 8.290 nan 0.000 0.551 862 M N 0.349 119.636 119.600 -0.523 0.000 2.159 862 M HA -0.051 4.419 4.480 -0.017 0.000 0.263 862 M C 2.450 178.356 176.300 -0.658 0.000 1.063 862 M CA 1.153 55.961 55.300 -0.820 0.000 1.110 862 M CB -1.178 30.354 32.600 -1.779 0.000 1.374 862 M HN 0.469 nan 8.290 nan 0.000 0.411 863 Q N -0.725 118.801 119.800 -0.457 0.000 2.096 863 Q HA -0.245 4.085 4.340 -0.017 0.000 0.204 863 Q C 2.147 178.087 176.000 -0.100 0.000 0.982 863 Q CA 1.764 57.479 55.803 -0.147 0.000 0.850 863 Q CB -0.326 28.367 28.738 -0.075 0.000 0.901 863 Q HN 0.574 nan 8.270 nan 0.000 0.422 864 Y N 0.599 120.733 120.300 -0.277 0.000 2.145 864 Y HA -0.210 4.330 4.550 -0.018 0.000 0.286 864 Y C 1.738 177.552 175.900 -0.142 0.000 1.145 864 Y CA 1.706 59.673 58.100 -0.221 0.000 1.148 864 Y CB -0.165 38.041 38.460 -0.423 0.000 0.981 864 Y HN 0.098 nan 8.280 nan 0.000 0.507 865 L N 0.100 121.171 121.223 -0.253 0.000 2.046 865 L HA -0.197 4.133 4.340 -0.017 0.000 0.208 865 L C 2.862 179.626 176.870 -0.175 0.000 1.077 865 L CA 1.138 55.840 54.840 -0.230 0.000 0.747 865 L CB -1.056 41.003 42.059 0.001 0.000 0.896 865 L HN 0.357 nan 8.230 nan 0.000 0.432 866 A N -0.044 122.711 122.820 -0.108 0.000 1.908 866 A HA -0.219 4.091 4.320 -0.017 0.000 0.218 866 A C 2.272 179.822 177.584 -0.056 0.000 1.181 866 A CA 1.981 54.011 52.037 -0.012 0.000 0.627 866 A CB -0.616 18.445 19.000 0.101 0.000 0.818 866 A HN 0.337 nan 8.150 nan 0.000 0.445 867 E N -0.747 119.387 120.200 -0.110 0.000 2.153 867 E HA -0.128 4.212 4.350 -0.017 0.000 0.194 867 E C 1.868 178.367 176.600 -0.168 0.000 0.988 867 E CA 1.263 57.594 56.400 -0.115 0.000 0.811 867 E CB -0.358 29.281 29.700 -0.102 0.000 0.746 867 E HN 0.634 nan 8.360 nan 0.000 0.466 868 M N -0.227 119.201 119.600 -0.286 0.000 2.659 868 M HA 0.163 4.633 4.480 -0.017 0.000 0.243 868 M C 0.701 176.925 176.300 -0.127 0.000 1.111 868 M CA 0.588 55.735 55.300 -0.254 0.000 1.070 868 M CB -0.609 31.760 32.600 -0.385 0.000 1.525 868 M HN 0.073 nan 8.290 nan 0.000 0.517 869 S N 1.111 116.761 115.700 -0.083 0.000 3.749 869 S HA -0.127 4.333 4.470 -0.017 0.000 0.348 869 S C -0.128 174.464 174.600 -0.014 0.000 1.045 869 S CA 0.235 58.417 58.200 -0.030 0.000 1.051 869 S CB -2.037 61.149 63.200 -0.023 0.000 0.898 869 S HN 0.478 nan 8.310 nan 0.000 0.472 870 L N 0.560 121.778 121.223 -0.008 0.000 2.346 870 L HA 0.764 5.094 4.340 -0.017 0.000 0.276 870 L C 0.139 177.053 176.870 0.074 0.000 1.006 870 L CA -0.766 54.093 54.840 0.031 0.000 0.817 870 L CB 1.861 43.948 42.059 0.048 0.000 1.272 870 L HN 0.172 nan 8.230 nan 0.000 0.421 871 V N 2.981 122.945 119.914 0.083 0.000 2.370 871 V HA 0.184 4.294 4.120 -0.017 0.000 0.279 871 V C 0.824 176.983 176.094 0.107 0.000 1.029 871 V CA -0.076 62.298 62.300 0.122 0.000 0.870 871 V CB 1.112 33.011 31.823 0.126 0.000 0.984 871 V HN 0.818 nan 8.190 nan 0.000 0.451 872 H N 6.105 125.207 119.070 0.053 0.000 2.372 872 H HA 0.031 4.576 4.556 -0.017 0.000 0.301 872 H C 1.731 177.031 175.328 -0.046 0.000 1.065 872 H CA 1.877 57.916 56.048 -0.015 0.000 1.364 872 H CB 0.412 30.143 29.762 -0.052 0.000 1.406 872 H HN 0.870 nan 8.280 nan 0.000 0.521 873 R N -1.030 119.551 120.500 0.135 0.000 3.928 873 R HA -0.185 4.145 4.340 -0.017 0.000 0.417 873 R C -0.034 176.321 176.300 0.091 0.000 0.647 873 R CA 1.636 57.774 56.100 0.064 0.000 1.610 873 R CB -1.343 28.839 30.300 -0.197 0.000 2.164 873 R HN 0.285 nan 8.270 nan 0.000 0.406 874 D N 0.543 121.006 120.400 0.104 0.000 2.891 874 D HA 0.174 4.804 4.640 -0.017 0.000 0.312 874 D C -0.993 175.403 176.300 0.161 0.000 1.354 874 D CA -0.403 53.628 54.000 0.053 0.000 0.838 874 D CB 0.261 40.992 40.800 -0.114 0.000 1.117 874 D HN -0.010 nan 8.370 nan 0.000 0.473 875 L N 1.578 122.949 121.223 0.246 0.000 2.418 875 L HA 0.536 4.866 4.340 -0.017 0.000 0.274 875 L C -0.390 176.538 176.870 0.096 0.000 1.135 875 L CA 0.258 55.162 54.840 0.106 0.000 0.870 875 L CB 0.402 42.559 42.059 0.164 0.000 1.154 875 L HN 0.208 nan 8.230 nan 0.000 0.462 876 A N 3.827 126.643 122.820 -0.006 0.000 2.590 876 A HA 0.642 4.952 4.320 -0.017 0.000 0.294 876 A C 0.461 178.049 177.584 0.007 0.000 1.046 876 A CA -0.154 51.862 52.037 -0.035 0.000 0.684 876 A CB 0.182 18.802 19.000 -0.634 0.000 1.279 876 A HN 1.008 nan 8.150 nan 0.000 0.415 877 A N 1.136 124.034 122.820 0.129 0.000 1.948 877 A HA -0.194 4.116 4.320 -0.017 0.000 0.220 877 A C 2.003 179.604 177.584 0.028 0.000 1.177 877 A CA 2.256 54.351 52.037 0.095 0.000 0.636 877 A CB -0.622 18.480 19.000 0.171 0.000 0.815 877 A HN 1.256 nan 8.150 nan 0.000 0.449 878 R N -0.103 120.388 120.500 -0.014 0.000 2.193 878 R HA -0.089 4.241 4.340 -0.017 0.000 0.229 878 R C 0.594 176.856 176.300 -0.062 0.000 1.110 878 R CA 1.881 57.954 56.100 -0.045 0.000 0.988 878 R CB -0.642 29.605 30.300 -0.090 0.000 0.871 878 R HN 0.636 nan 8.270 nan 0.000 0.458 879 N N 0.167 118.817 118.700 -0.082 0.000 2.235 879 N HA 0.186 4.916 4.740 -0.017 0.000 0.209 879 N C -0.806 174.663 175.510 -0.067 0.000 1.122 879 N CA -0.382 52.624 53.050 -0.074 0.000 0.845 879 N CB 0.598 39.038 38.487 -0.079 0.000 1.004 879 N HN 0.057 nan 8.380 nan 0.000 0.499 880 I N 1.662 122.198 120.570 -0.056 0.000 2.441 880 I HA 0.336 4.496 4.170 -0.017 0.000 0.295 880 I C -0.051 176.029 176.117 -0.061 0.000 0.994 880 I CA -0.737 60.527 61.300 -0.061 0.000 1.144 880 I CB 1.467 39.431 38.000 -0.061 0.000 1.314 880 I HN -0.050 nan 8.210 nan 0.000 0.445 881 L N 5.531 126.717 121.223 -0.062 0.000 2.334 881 L HA 0.574 4.904 4.340 -0.017 0.000 0.275 881 L C -0.356 176.430 176.870 -0.140 0.000 1.036 881 L CA -0.980 53.811 54.840 -0.082 0.000 0.807 881 L CB 1.942 43.964 42.059 -0.061 0.000 1.231 881 L HN 0.191 nan 8.230 nan 0.000 0.438 882 V N 2.154 121.959 119.914 -0.182 0.000 2.313 882 V HA 0.568 4.678 4.120 -0.017 0.000 0.278 882 V C 0.430 176.458 176.094 -0.111 0.000 1.017 882 V CA -0.461 61.677 62.300 -0.270 0.000 0.823 882 V CB 0.965 32.431 31.823 -0.594 0.000 1.010 882 V HN 0.888 nan 8.190 nan 0.000 0.443 883 A N 3.713 126.482 122.820 -0.085 0.000 2.239 883 A HA 0.801 5.111 4.320 -0.017 0.000 0.303 883 A C 0.669 178.273 177.584 0.033 0.000 1.114 883 A CA 0.116 52.106 52.037 -0.078 0.000 0.871 883 A CB 0.296 19.256 19.000 -0.066 0.000 1.201 883 A HN 1.110 nan 8.150 nan 0.000 0.506 884 E N -0.893 119.292 120.200 -0.025 0.000 2.568 884 E HA 0.378 4.718 4.350 -0.017 0.000 0.262 884 E C 1.324 178.006 176.600 0.137 0.000 0.961 884 E CA 0.804 57.243 56.400 0.066 0.000 0.945 884 E CB -0.858 28.854 29.700 0.019 0.000 0.924 884 E HN 2.607 nan 8.360 nan 0.000 0.467 885 G N 1.952 110.880 108.800 0.213 0.000 2.143 885 G HA2 -0.360 3.590 3.960 -0.017 0.000 0.249 885 G HA3 -0.360 3.590 3.960 -0.017 0.000 0.249 885 G C 0.807 175.779 174.900 0.120 0.000 0.981 885 G CA 0.555 45.746 45.100 0.152 0.000 0.665 885 G HN 1.563 nan 8.290 nan 0.000 0.528 886 R N -1.557 118.995 120.500 0.087 0.000 3.416 886 R HA -0.160 4.170 4.340 -0.017 0.000 0.263 886 R C 0.019 176.263 176.300 -0.093 0.000 1.053 886 R CA 1.275 57.280 56.100 -0.160 0.000 0.705 886 R CB -1.077 29.152 30.300 -0.119 0.000 1.124 886 R HN 0.385 nan 8.270 nan 0.000 0.444 887 K N 1.327 121.721 120.400 -0.010 0.000 2.276 887 K HA 0.209 4.519 4.320 -0.017 0.000 0.285 887 K C 0.857 177.450 176.600 -0.011 0.000 1.062 887 K CA -0.269 56.057 56.287 0.065 0.000 0.918 887 K CB 0.587 33.143 32.500 0.093 0.000 1.055 887 K HN 0.061 nan 8.250 nan 0.000 0.477 888 M N 3.051 122.657 119.600 0.010 0.000 2.246 888 M HA 0.069 4.539 4.480 -0.017 0.000 0.350 888 M C 0.223 176.594 176.300 0.119 0.000 1.406 888 M CA 0.438 55.719 55.300 -0.031 0.000 1.089 888 M CB -0.308 32.242 32.600 -0.084 0.000 1.782 888 M HN 0.082 nan 8.290 nan 0.000 0.457 889 K N 4.870 125.290 120.400 0.033 0.000 2.502 889 K HA 0.532 4.842 4.320 -0.017 0.000 0.254 889 K C -0.510 176.117 176.600 0.045 0.000 0.947 889 K CA -0.512 55.814 56.287 0.065 0.000 0.834 889 K CB 1.655 34.171 32.500 0.027 0.000 1.112 889 K HN 0.644 nan 8.250 nan 0.000 0.427 890 I N 1.529 122.143 120.570 0.074 0.000 2.648 890 I HA -0.005 4.155 4.170 -0.017 0.000 0.284 890 I C 0.959 177.147 176.117 0.117 0.000 1.153 890 I CA 0.618 61.921 61.300 0.006 0.000 1.426 890 I CB 0.799 38.771 38.000 -0.047 0.000 1.381 890 I HN 0.554 nan 8.210 nan 0.000 0.571 891 S N 3.360 119.041 115.700 -0.031 0.000 2.794 891 S HA 0.387 4.847 4.470 -0.017 0.000 0.299 891 S C -1.456 173.051 174.600 -0.155 0.000 1.179 891 S CA -0.578 57.657 58.200 0.059 0.000 0.838 891 S CB 1.159 64.389 63.200 0.051 0.000 1.206 891 S HN 0.711 nan 8.310 nan 0.000 0.523 892 D N 0.545 120.930 120.400 -0.025 0.000 2.956 892 D HA -0.139 4.491 4.640 -0.017 0.000 0.240 892 D C -0.426 175.698 176.300 -0.292 0.000 1.141 892 D CA 0.695 54.640 54.000 -0.092 0.000 0.820 892 D CB -1.492 39.251 40.800 -0.095 0.000 0.988 892 D HN 0.435 nan 8.370 nan 0.000 0.417 893 F N -0.221 119.680 119.950 -0.082 0.000 2.731 893 F HA 0.244 4.762 4.527 -0.015 0.000 0.304 893 F C 2.357 178.060 175.800 -0.162 0.000 1.133 893 F CA 0.282 58.185 58.000 -0.161 0.000 1.380 893 F CB 0.388 39.344 39.000 -0.074 0.000 1.079 893 F HN 0.322 nan 8.300 nan 0.000 0.550 894 G N 0.080 108.856 108.800 -0.040 0.000 2.448 894 G HA2 -0.161 3.789 3.960 -0.017 0.000 0.219 894 G HA3 -0.161 3.789 3.960 -0.017 0.000 0.219 894 G C 1.428 176.270 174.900 -0.097 0.000 1.127 894 G CA 0.574 45.645 45.100 -0.049 0.000 0.766 894 G HN 0.401 nan 8.290 nan 0.000 0.552 895 L N 1.045 122.164 121.223 -0.175 0.000 2.693 895 L HA 0.226 4.556 4.340 -0.017 0.000 0.235 895 L C 0.490 177.231 176.870 -0.216 0.000 1.127 895 L CA -0.316 54.404 54.840 -0.199 0.000 0.914 895 L CB 0.360 42.282 42.059 -0.229 0.000 1.193 895 L HN 0.002 nan 8.230 nan 0.000 0.502 896 S N 0.976 116.561 115.700 -0.192 0.000 2.564 896 S HA 0.423 4.883 4.470 -0.017 0.000 0.278 896 S C 0.092 174.657 174.600 -0.058 0.000 1.333 896 S CA -0.408 57.717 58.200 -0.126 0.000 1.048 896 S CB 0.979 64.179 63.200 0.001 0.000 0.900 896 S HN 0.163 nan 8.310 nan 0.000 0.505 897 R N 1.492 121.970 120.500 -0.036 0.000 2.673 897 R HA 0.349 4.679 4.340 -0.017 0.000 0.281 897 R C -1.324 174.977 176.300 0.001 0.000 0.991 897 R CA -0.895 55.190 56.100 -0.026 0.000 0.896 897 R CB 1.487 31.761 30.300 -0.044 0.000 1.201 897 R HN 0.650 nan 8.270 nan 0.000 0.457 898 D N 1.024 121.423 120.400 -0.002 0.000 2.312 898 D HA 0.133 4.763 4.640 -0.017 0.000 0.252 898 D C 0.750 177.057 176.300 0.013 0.000 1.150 898 D CA -0.110 53.892 54.000 0.002 0.000 0.870 898 D CB 1.012 41.808 40.800 -0.007 0.000 1.153 898 D HN 0.307 nan 8.370 nan 0.000 0.457 899 V N 1.863 121.789 119.914 0.019 0.000 3.006 899 V HA 0.105 4.215 4.120 -0.017 0.000 0.357 899 V C 1.555 177.660 176.094 0.020 0.000 1.377 899 V CA -0.494 61.823 62.300 0.028 0.000 1.198 899 V CB -1.275 30.576 31.823 0.047 0.000 1.216 899 V HN 0.636 nan 8.190 nan 0.000 0.520 900 Y N 1.422 121.727 120.300 0.009 0.000 2.069 900 Y HA -0.286 4.254 4.550 -0.017 0.000 0.278 900 Y C 2.798 178.703 175.900 0.009 0.000 1.175 900 Y CA 3.374 61.477 58.100 0.004 0.000 1.134 900 Y CB -0.718 37.740 38.460 -0.003 0.000 0.965 900 Y HN 0.757 nan 8.280 nan 0.000 0.498 901 E N -0.733 119.474 120.200 0.011 0.000 2.106 901 E HA -0.116 4.224 4.350 -0.017 0.000 0.192 901 E C 1.625 178.235 176.600 0.016 0.000 0.984 901 E CA 1.874 58.282 56.400 0.012 0.000 0.806 901 E CB -0.887 28.820 29.700 0.012 0.000 0.750 901 E HN 0.897 nan 8.360 nan 0.000 0.458 902 E N -0.455 119.758 120.200 0.022 0.000 2.601 902 E HA 0.250 4.590 4.350 -0.017 0.000 0.219 902 E C 0.813 177.432 176.600 0.031 0.000 0.964 902 E CA 0.602 57.017 56.400 0.026 0.000 1.050 902 E CB -0.035 29.682 29.700 0.029 0.000 1.068 902 E HN 0.311 nan 8.360 nan 0.000 0.496 903 D N -0.037 120.383 120.400 0.033 0.000 3.070 903 D HA -0.172 4.458 4.640 -0.017 0.000 0.220 903 D C 0.535 176.868 176.300 0.056 0.000 1.176 903 D CA 1.734 55.758 54.000 0.041 0.000 0.924 903 D CB -1.722 39.099 40.800 0.035 0.000 1.124 903 D HN 0.831 nan 8.370 nan 0.000 0.411 907 K N 4.259 124.820 120.400 0.267 0.000 2.394 907 K HA 0.557 4.867 4.320 -0.017 0.000 0.260 907 K C 0.855 177.633 176.600 0.295 0.000 0.967 907 K CA -0.750 55.668 56.287 0.219 0.000 0.855 907 K CB 1.676 34.287 32.500 0.185 0.000 1.101 907 K HN 0.675 nan 8.250 nan 0.000 0.433 908 R N 1.838 122.449 120.500 0.185 0.000 2.073 908 R HA -0.076 4.254 4.340 -0.017 0.000 0.234 908 R C 0.701 177.143 176.300 0.236 0.000 1.134 908 R CA 1.812 58.005 56.100 0.155 0.000 0.952 908 R CB -0.077 30.265 30.300 0.069 0.000 0.850 908 R HN 0.777 nan 8.270 nan 0.000 0.433 909 S N 0.255 116.065 115.700 0.184 0.000 2.686 909 S HA 0.154 4.614 4.470 -0.017 0.000 0.270 909 S C -0.192 174.503 174.600 0.157 0.000 1.194 909 S CA -0.978 57.318 58.200 0.160 0.000 0.990 909 S CB 1.163 64.409 63.200 0.076 0.000 1.029 909 S HN 0.104 nan 8.310 nan 0.000 0.560 910 Q N 0.794 120.647 119.800 0.088 0.000 2.337 910 Q HA 0.309 4.639 4.340 -0.017 0.000 0.270 910 Q C 0.746 176.707 176.000 -0.065 0.000 1.002 910 Q CA 0.418 56.202 55.803 -0.032 0.000 0.888 910 Q CB 0.142 28.884 28.738 0.007 0.000 1.222 910 Q HN 0.895 nan 8.270 nan 0.000 0.400 911 G N 1.485 110.217 108.800 -0.113 0.000 2.594 911 G HA2 0.143 4.093 3.960 -0.017 0.000 0.243 911 G HA3 0.143 4.093 3.960 -0.017 0.000 0.243 911 G C 0.245 175.115 174.900 -0.050 0.000 1.229 911 G CA -0.390 44.676 45.100 -0.058 0.000 0.843 911 G HN 0.503 nan 8.290 nan 0.000 0.578 912 R N -0.251 120.211 120.500 -0.065 0.000 2.427 912 R HA 0.270 4.600 4.340 -0.017 0.000 0.262 912 R C 0.271 176.533 176.300 -0.063 0.000 0.943 912 R CA -0.217 55.847 56.100 -0.059 0.000 1.081 912 R CB 0.119 30.379 30.300 -0.067 0.000 1.166 912 R HN 0.447 nan 8.270 nan 0.000 0.534 913 I N 1.724 122.265 120.570 -0.048 0.000 2.428 913 I HA 0.213 4.373 4.170 -0.017 0.000 0.289 913 I C -1.910 174.210 176.117 0.006 0.000 1.019 913 I CA -2.326 58.957 61.300 -0.029 0.000 1.351 913 I CB 0.930 38.944 38.000 0.024 0.000 1.412 913 I HN -0.152 nan 8.210 nan 0.000 0.513 914 P HA -0.097 nan 4.420 nan 0.000 0.264 914 P C 0.946 178.347 177.300 0.168 0.000 1.183 914 P CA -0.002 63.153 63.100 0.092 0.000 0.763 914 P CB 0.547 32.309 31.700 0.104 0.000 0.807 915 V N 3.291 123.244 119.914 0.065 0.000 2.490 915 V HA -0.240 3.870 4.120 -0.017 0.000 0.250 915 V C 1.478 177.545 176.094 -0.044 0.000 1.061 915 V CA 1.589 63.850 62.300 -0.065 0.000 1.064 915 V CB -0.915 30.768 31.823 -0.232 0.000 0.670 915 V HN 0.425 nan 8.190 nan 0.000 0.461 916 K N -1.064 119.392 120.400 0.093 0.000 2.486 916 K HA 0.008 4.318 4.320 -0.017 0.000 0.194 916 K C 1.596 178.207 176.600 0.018 0.000 1.033 916 K CA 1.175 57.435 56.287 -0.046 0.000 1.004 916 K CB -0.117 32.318 32.500 -0.108 0.000 0.798 916 K HN 0.702 nan 8.250 nan 0.000 0.495 917 W N 0.306 121.659 121.300 0.088 0.000 3.103 917 W HA 0.242 4.893 4.660 -0.015 0.000 0.325 917 W C 0.175 176.804 176.519 0.183 0.000 1.170 917 W CA -0.462 56.996 57.345 0.188 0.000 1.712 917 W CB 0.316 29.873 29.460 0.162 0.000 1.068 917 W HN -0.026 nan 8.180 nan 0.000 0.592 918 M N 0.777 120.493 119.600 0.194 0.000 2.235 918 M HA 0.333 4.803 4.480 -0.017 0.000 0.351 918 M C 0.708 176.675 176.300 -0.555 0.000 1.178 918 M CA -0.172 55.097 55.300 -0.051 0.000 1.143 918 M CB 1.035 33.569 32.600 -0.111 0.000 1.530 918 M HN -0.253 nan 8.290 nan 0.000 0.461 919 A N 2.829 125.217 122.820 -0.720 0.000 2.483 919 A HA 0.092 4.402 4.320 -0.017 0.000 0.238 919 A C 1.134 178.085 177.584 -1.054 0.000 1.070 919 A CA -0.240 50.969 52.037 -1.380 0.000 0.770 919 A CB 0.002 18.680 19.000 -0.536 0.000 1.008 919 A HN 1.101 nan 8.150 nan 0.000 0.497 920 I N 0.461 120.254 120.570 -1.294 0.000 2.194 920 I HA -0.238 3.922 4.170 -0.017 0.000 0.246 920 I C 2.499 178.527 176.117 -0.150 0.000 1.093 920 I CA 2.354 63.359 61.300 -0.492 0.000 1.355 920 I CB -0.104 37.735 38.000 -0.269 0.000 1.046 920 I HN 0.943 nan 8.210 nan 0.000 0.413 921 E N 0.308 120.386 120.200 -0.203 0.000 2.274 921 E HA -0.138 4.202 4.350 -0.017 0.000 0.194 921 E C 1.854 178.357 176.600 -0.163 0.000 0.996 921 E CA 1.389 57.729 56.400 -0.100 0.000 0.840 921 E CB -0.286 29.360 29.700 -0.089 0.000 0.772 921 E HN 0.481 nan 8.360 nan 0.000 0.491 922 S N 0.999 116.503 115.700 -0.327 0.000 2.362 922 S HA -0.047 4.413 4.470 -0.017 0.000 0.221 922 S C 1.857 176.273 174.600 -0.307 0.000 1.032 922 S CA 0.700 58.574 58.200 -0.543 0.000 0.973 922 S CB -0.313 62.472 63.200 -0.692 0.000 0.849 922 S HN 0.154 nan 8.310 nan 0.000 0.465 923 L N 0.913 121.990 121.223 -0.243 0.000 1.989 923 L HA -0.002 4.328 4.340 -0.017 0.000 0.211 923 L C 1.841 178.711 176.870 -0.001 0.000 1.071 923 L CA 1.870 56.585 54.840 -0.209 0.000 0.749 923 L CB -0.766 41.046 42.059 -0.412 0.000 0.890 923 L HN 0.236 nan 8.230 nan 0.000 0.431 924 F N -0.782 119.209 119.950 0.069 0.000 2.219 924 F HA -0.049 4.468 4.527 -0.017 0.000 0.294 924 F C 1.876 177.742 175.800 0.109 0.000 1.086 924 F CA 1.135 59.218 58.000 0.138 0.000 1.330 924 F CB -0.070 38.969 39.000 0.065 0.000 1.047 924 F HN 0.133 nan 8.300 nan 0.000 0.495 925 D N -2.347 118.195 120.400 0.237 0.000 2.433 925 D HA 0.073 4.703 4.640 -0.017 0.000 0.211 925 D C -0.117 176.259 176.300 0.127 0.000 1.114 925 D CA 0.208 54.276 54.000 0.114 0.000 0.837 925 D CB -0.294 40.535 40.800 0.047 0.000 0.984 925 D HN 0.366 nan 8.370 nan 0.000 0.505 926 H N -0.097 118.904 119.070 -0.115 0.000 2.862 926 H HA -0.145 4.401 4.556 -0.017 0.000 0.290 926 H C -0.193 175.020 175.328 -0.193 0.000 1.211 926 H CA 0.085 56.052 56.048 -0.135 0.000 1.140 926 H CB -1.714 28.072 29.762 0.039 0.000 1.341 926 H HN 0.237 nan 8.280 nan 0.000 0.392 927 I N 1.273 121.699 120.570 -0.240 0.000 2.354 927 I HA 0.270 4.430 4.170 -0.017 0.000 0.292 927 I C -0.210 175.697 176.117 -0.350 0.000 0.989 927 I CA -0.466 60.745 61.300 -0.148 0.000 1.188 927 I CB 0.934 38.892 38.000 -0.069 0.000 1.342 927 I HN 0.022 nan 8.210 nan 0.000 0.457 928 Y N 3.943 124.270 120.300 0.045 0.000 2.376 928 Y HA 0.590 5.131 4.550 -0.016 0.000 0.340 928 Y C 0.457 176.391 175.900 0.056 0.000 0.965 928 Y CA -0.659 57.469 58.100 0.045 0.000 1.078 928 Y CB 2.230 40.713 38.460 0.038 0.000 1.193 928 Y HN 0.570 nan 8.280 nan 0.000 0.452 929 T N -3.149 111.526 114.554 0.202 0.000 2.754 929 T HA 0.242 4.582 4.350 -0.017 0.000 0.296 929 T C 0.623 175.427 174.700 0.174 0.000 1.205 929 T CA -0.718 61.473 62.100 0.151 0.000 1.009 929 T CB 1.308 70.235 68.868 0.098 0.000 1.368 929 T HN 0.400 nan 8.240 nan 0.000 0.509 930 T N 1.116 115.762 114.554 0.154 0.000 2.803 930 T HA -0.121 4.219 4.350 -0.017 0.000 0.269 930 T C 1.869 176.655 174.700 0.143 0.000 1.052 930 T CA 1.436 63.652 62.100 0.193 0.000 1.136 930 T CB -0.296 68.674 68.868 0.170 0.000 0.864 930 T HN 0.505 nan 8.240 nan 0.000 0.467 931 Q N 0.935 120.791 119.800 0.092 0.000 2.230 931 Q HA -0.001 4.329 4.340 -0.017 0.000 0.202 931 Q C 2.727 178.815 176.000 0.148 0.000 0.963 931 Q CA 1.310 57.151 55.803 0.064 0.000 0.866 931 Q CB -0.553 28.216 28.738 0.052 0.000 0.931 931 Q HN 0.724 nan 8.270 nan 0.000 0.452 932 S N 0.583 116.385 115.700 0.170 0.000 2.406 932 S HA -0.116 4.344 4.470 -0.017 0.000 0.228 932 S C 1.373 176.166 174.600 0.322 0.000 1.020 932 S CA 0.972 59.297 58.200 0.209 0.000 0.965 932 S CB -0.067 63.200 63.200 0.111 0.000 0.798 932 S HN 0.111 nan 8.310 nan 0.000 0.488 933 D N 1.650 122.246 120.400 0.326 0.000 2.149 933 D HA -0.045 4.585 4.640 -0.017 0.000 0.198 933 D C 2.059 178.636 176.300 0.461 0.000 0.990 933 D CA 0.944 55.204 54.000 0.434 0.000 0.839 933 D CB -0.562 40.543 40.800 0.508 0.000 0.948 933 D HN 0.320 nan 8.370 nan 0.000 0.460 934 V N 0.757 120.772 119.914 0.168 0.000 2.343 934 V HA -0.208 3.902 4.120 -0.017 0.000 0.247 934 V C 2.165 178.411 176.094 0.254 0.000 1.051 934 V CA 1.304 63.558 62.300 -0.078 0.000 1.036 934 V CB -0.437 31.164 31.823 -0.371 0.000 0.654 934 V HN 0.392 nan 8.190 nan 0.000 0.451 935 W N 1.118 122.525 121.300 0.178 0.000 2.302 935 W HA -0.263 4.387 4.660 -0.017 0.000 0.320 935 W C 2.591 179.373 176.519 0.438 0.000 1.241 935 W CA 2.460 60.009 57.345 0.340 0.000 1.264 935 W CB -0.779 28.852 29.460 0.286 0.000 1.154 935 W HN 0.322 nan 8.180 nan 0.000 0.483 936 S N 0.454 116.611 115.700 0.762 0.000 2.383 936 S HA -0.239 4.221 4.470 -0.017 0.000 0.229 936 S C 1.597 176.535 174.600 0.564 0.000 1.030 936 S CA 1.597 60.200 58.200 0.672 0.000 1.002 936 S CB -1.062 62.477 63.200 0.566 0.000 0.829 936 S HN 0.311 nan 8.310 nan 0.000 0.467 937 F N 2.459 122.647 119.950 0.397 0.000 2.126 937 F HA -0.087 4.429 4.527 -0.017 0.000 0.299 937 F C 2.300 178.233 175.800 0.221 0.000 1.096 937 F CA 1.317 59.509 58.000 0.319 0.000 1.255 937 F CB -0.864 38.361 39.000 0.376 0.000 0.997 937 F HN 0.245 nan 8.300 nan 0.000 0.479 938 G N -0.422 108.522 108.800 0.240 0.000 2.422 938 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.218 938 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.218 938 G C 1.681 176.752 174.900 0.285 0.000 1.146 938 G CA 1.201 46.254 45.100 -0.078 0.000 0.769 938 G HN 0.343 nan 8.290 nan 0.000 0.547 939 V N 0.719 120.942 119.914 0.516 0.000 2.453 939 V HA -0.079 4.031 4.120 -0.017 0.000 0.247 939 V C 2.616 178.873 176.094 0.272 0.000 1.048 939 V CA 1.413 63.902 62.300 0.315 0.000 1.049 939 V CB -0.398 31.386 31.823 -0.064 0.000 0.672 939 V HN 0.364 nan 8.190 nan 0.000 0.457 940 L N -0.061 121.309 121.223 0.245 0.000 2.042 940 L HA -0.155 4.175 4.340 -0.017 0.000 0.210 940 L C 2.211 179.084 176.870 0.006 0.000 1.076 940 L CA 1.840 56.769 54.840 0.147 0.000 0.749 940 L CB -0.680 41.380 42.059 0.002 0.000 0.893 940 L HN 0.187 nan 8.230 nan 0.000 0.432 941 L N -1.773 119.353 121.223 -0.161 0.000 2.013 941 L HA -0.297 4.033 4.340 -0.017 0.000 0.212 941 L C 2.461 179.379 176.870 0.078 0.000 1.073 941 L CA 2.160 56.938 54.840 -0.104 0.000 0.753 941 L CB -0.726 41.254 42.059 -0.131 0.000 0.890 941 L HN 0.549 nan 8.230 nan 0.000 0.432 942 W N 1.132 122.437 121.300 0.008 0.000 2.338 942 W HA -0.237 4.413 4.660 -0.017 0.000 0.304 942 W C 2.478 179.015 176.519 0.031 0.000 1.212 942 W CA 1.909 59.286 57.345 0.055 0.000 1.264 942 W CB -0.007 29.528 29.460 0.125 0.000 1.142 942 W HN 0.120 nan 8.180 nan 0.000 0.512 943 E N -0.048 120.377 120.200 0.375 0.000 2.077 943 E HA -0.249 4.091 4.350 -0.017 0.000 0.193 943 E C 2.092 178.728 176.600 0.059 0.000 0.989 943 E CA 1.788 58.335 56.400 0.245 0.000 0.800 943 E CB -0.491 29.422 29.700 0.354 0.000 0.746 943 E HN 0.377 nan 8.360 nan 0.000 0.452 944 I N 0.589 121.197 120.570 0.064 0.000 2.179 944 I HA -0.256 3.905 4.170 -0.017 0.000 0.242 944 I C 2.379 178.484 176.117 -0.019 0.000 1.088 944 I CA 0.845 62.182 61.300 0.061 0.000 1.357 944 I CB -0.178 37.870 38.000 0.082 0.000 1.051 944 I HN -0.016 nan 8.210 nan 0.000 0.409 945 V N 0.791 120.651 119.914 -0.090 0.000 2.515 945 V HA -0.225 3.885 4.120 -0.017 0.000 0.250 945 V C 2.329 178.277 176.094 -0.244 0.000 1.058 945 V CA 2.355 64.564 62.300 -0.151 0.000 1.064 945 V CB -0.885 30.850 31.823 -0.148 0.000 0.675 945 V HN 0.647 nan 8.190 nan 0.000 0.461 946 T N -3.057 111.270 114.554 -0.378 0.000 3.107 946 T HA 0.226 4.566 4.350 -0.017 0.000 0.249 946 T C 0.808 175.377 174.700 -0.220 0.000 1.096 946 T CA -0.196 61.648 62.100 -0.426 0.000 1.012 946 T CB -0.182 68.195 68.868 -0.819 0.000 0.977 946 T HN 0.257 nan 8.240 nan 0.000 0.527 947 L N 0.664 121.815 121.223 -0.120 0.000 3.548 947 L HA -0.171 4.159 4.340 -0.017 0.000 0.443 947 L C 1.073 177.940 176.870 -0.005 0.000 1.286 947 L CA 0.382 55.200 54.840 -0.036 0.000 0.863 947 L CB -2.137 39.892 42.059 -0.049 0.000 1.734 947 L HN 0.735 nan 8.230 nan 0.000 0.873 948 G N -1.088 107.727 108.800 0.025 0.000 2.165 948 G HA2 -0.085 3.865 3.960 -0.017 0.000 0.226 948 G HA3 -0.085 3.865 3.960 -0.017 0.000 0.226 948 G C 0.574 175.537 174.900 0.105 0.000 1.035 948 G CA 0.129 45.285 45.100 0.092 0.000 0.744 948 G HN 1.067 nan 8.290 nan 0.000 0.501 949 G N -0.421 108.405 108.800 0.043 0.000 2.667 949 G HA2 0.423 4.373 3.960 -0.017 0.000 0.250 949 G HA3 0.423 4.373 3.960 -0.017 0.000 0.250 949 G C 0.071 175.222 174.900 0.419 0.000 1.212 949 G CA -0.393 44.777 45.100 0.117 0.000 0.874 949 G HN 0.341 nan 8.290 nan 0.000 0.561 950 N N 1.492 120.437 118.700 0.408 0.000 2.426 950 N HA 0.281 5.011 4.740 -0.017 0.000 0.257 950 N C -2.529 173.078 175.510 0.163 0.000 1.002 950 N CA -1.026 52.214 53.050 0.317 0.000 0.942 950 N CB 1.539 40.148 38.487 0.203 0.000 1.112 950 N HN 0.164 nan 8.380 nan 0.000 0.499 951 P HA -0.039 nan 4.420 nan 0.000 0.267 951 P C -0.432 176.533 177.300 -0.557 0.000 1.201 951 P CA 0.178 62.677 63.100 -1.001 0.000 0.775 951 P CB 0.060 31.137 31.700 -1.038 0.000 0.854 952 Y N -0.973 118.893 120.300 -0.723 0.000 2.967 952 Y HA -0.191 4.348 4.550 -0.017 0.000 0.208 952 Y C -1.496 174.276 175.900 -0.214 0.000 1.214 952 Y CA -0.435 57.423 58.100 -0.403 0.000 0.915 952 Y CB -2.265 35.977 38.460 -0.362 0.000 1.218 952 Y HN 0.364 nan 8.280 nan 0.000 0.472 953 P HA 0.159 nan 4.420 nan 0.000 0.268 953 P C 1.185 178.507 177.300 0.036 0.000 1.204 953 P CA 1.390 64.514 63.100 0.040 0.000 0.768 953 P CB 1.357 33.117 31.700 0.099 0.000 0.842 954 G N 2.723 111.544 108.800 0.036 0.000 2.168 954 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.263 954 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.263 954 G C 0.091 174.998 174.900 0.011 0.000 0.977 954 G CA -0.085 45.029 45.100 0.024 0.000 0.659 954 G HN 0.544 nan 8.290 nan 0.000 0.533 955 I N 1.512 122.086 120.570 0.008 0.000 2.321 955 I HA 0.299 4.459 4.170 -0.017 0.000 0.291 955 I C -2.119 173.977 176.117 -0.034 0.000 0.998 955 I CA -2.400 58.889 61.300 -0.017 0.000 1.227 955 I CB 1.796 39.782 38.000 -0.023 0.000 1.368 955 I HN -0.164 nan 8.210 nan 0.000 0.466 956 P HA 0.110 nan 4.420 nan 0.000 0.271 956 P C -1.910 175.348 177.300 -0.071 0.000 1.216 956 P CA -1.113 61.968 63.100 -0.033 0.000 0.776 956 P CB 0.135 31.825 31.700 -0.017 0.000 0.881 957 P HA -0.241 nan 4.420 nan 0.000 0.216 957 P C 1.258 178.476 177.300 -0.137 0.000 1.153 957 P CA 1.672 64.695 63.100 -0.128 0.000 0.858 957 P CB -0.164 31.492 31.700 -0.073 0.000 0.789 958 E N 0.259 120.443 120.200 -0.027 0.000 2.267 958 E HA -0.166 4.174 4.350 -0.017 0.000 0.197 958 E C 1.614 178.265 176.600 0.085 0.000 0.998 958 E CA 0.904 57.355 56.400 0.086 0.000 0.830 958 E CB -0.999 28.750 29.700 0.082 0.000 0.751 958 E HN 0.110 nan 8.360 nan 0.000 0.491 959 R N -0.166 120.324 120.500 -0.017 0.000 2.307 959 R HA 0.148 4.478 4.340 -0.017 0.000 0.199 959 R C 2.283 178.538 176.300 -0.074 0.000 1.000 959 R CA 0.484 56.572 56.100 -0.019 0.000 1.023 959 R CB -1.023 29.252 30.300 -0.041 0.000 0.908 959 R HN 0.214 nan 8.270 nan 0.000 0.473 960 L N -0.670 120.425 121.223 -0.212 0.000 2.109 960 L HA 0.104 4.434 4.340 -0.017 0.000 0.207 960 L C 1.803 178.529 176.870 -0.241 0.000 1.086 960 L CA 1.605 56.231 54.840 -0.356 0.000 0.760 960 L CB -0.548 41.159 42.059 -0.586 0.000 0.910 960 L HN 0.179 nan 8.230 nan 0.000 0.437 961 F N -0.159 119.702 119.950 -0.148 0.000 2.027 961 F HA -0.357 4.160 4.527 -0.017 0.000 0.297 961 F C 2.531 178.458 175.800 0.212 0.000 1.129 961 F CA 2.158 60.103 58.000 -0.091 0.000 1.195 961 F CB -0.841 38.006 39.000 -0.255 0.000 0.960 961 F HN 0.201 nan 8.300 nan 0.000 0.485 962 N N 0.181 119.069 118.700 0.314 0.000 2.188 962 N HA -0.151 4.580 4.740 -0.017 0.000 0.184 962 N C 1.669 177.293 175.510 0.189 0.000 1.018 962 N CA 0.617 53.808 53.050 0.236 0.000 0.858 962 N CB -0.252 38.329 38.487 0.157 0.000 0.989 962 N HN 0.149 nan 8.380 nan 0.000 0.426 963 L N -0.072 121.225 121.223 0.125 0.000 2.017 963 L HA -0.058 4.272 4.340 -0.017 0.000 0.208 963 L C 1.763 178.751 176.870 0.197 0.000 1.073 963 L CA 1.299 56.223 54.840 0.140 0.000 0.745 963 L CB -0.645 41.413 42.059 -0.001 0.000 0.894 963 L HN 0.208 nan 8.230 nan 0.000 0.432 964 L N -0.102 121.201 121.223 0.133 0.000 1.994 964 L HA -0.203 4.127 4.340 -0.017 0.000 0.208 964 L C 2.524 179.489 176.870 0.158 0.000 1.071 964 L CA 2.330 57.271 54.840 0.168 0.000 0.745 964 L CB -1.220 40.928 42.059 0.148 0.000 0.892 964 L HN 0.477 nan 8.230 nan 0.000 0.431 965 K N -1.211 119.280 120.400 0.152 0.000 2.365 965 K HA -0.049 4.261 4.320 -0.017 0.000 0.199 965 K C 1.420 178.030 176.600 0.017 0.000 1.045 965 K CA 1.310 57.604 56.287 0.012 0.000 0.962 965 K CB -0.778 31.632 32.500 -0.150 0.000 0.759 965 K HN 0.361 nan 8.250 nan 0.000 0.469 966 T N -2.963 111.634 114.554 0.072 0.000 3.194 966 T HA 0.254 4.594 4.350 -0.017 0.000 0.251 966 T C 1.398 176.023 174.700 -0.125 0.000 1.132 966 T CA 0.047 62.161 62.100 0.023 0.000 1.028 966 T CB -0.078 68.868 68.868 0.130 0.000 0.976 966 T HN 0.498 nan 8.240 nan 0.000 0.535 967 G N 0.888 109.653 108.800 -0.058 0.000 2.157 967 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.248 967 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.248 967 G C -0.139 174.680 174.900 -0.135 0.000 0.979 967 G CA 0.020 45.065 45.100 -0.092 0.000 0.650 967 G HN 0.760 nan 8.290 nan 0.000 0.529 968 H N 0.427 119.541 119.070 0.073 0.000 2.615 968 H HA 0.758 5.304 4.556 -0.017 0.000 0.363 968 H C 0.910 176.284 175.328 0.077 0.000 1.148 968 H CA 0.184 56.274 56.048 0.071 0.000 1.401 968 H CB 0.607 30.404 29.762 0.060 0.000 1.461 968 H HN 0.216 nan 8.280 nan 0.000 0.588 969 R N 1.194 121.807 120.500 0.188 0.000 2.764 969 R HA 0.302 4.633 4.340 -0.017 0.000 0.270 969 R C -0.560 175.746 176.300 0.010 0.000 1.014 969 R CA -1.059 55.068 56.100 0.045 0.000 0.904 969 R CB 1.469 31.829 30.300 0.101 0.000 1.236 969 R HN 0.604 nan 8.270 nan 0.000 0.466 970 M N 1.964 121.392 119.600 -0.288 0.000 2.252 970 M HA 0.121 4.591 4.480 -0.017 0.000 0.333 970 M C 1.103 177.527 176.300 0.207 0.000 1.111 970 M CA 0.496 55.651 55.300 -0.241 0.000 1.140 970 M CB 0.397 32.559 32.600 -0.730 0.000 1.538 970 M HN 0.740 nan 8.290 nan 0.000 0.448 971 E N 2.726 123.028 120.200 0.170 0.000 2.374 971 E HA 0.171 4.511 4.350 -0.017 0.000 0.260 971 E C -0.062 176.553 176.600 0.025 0.000 1.101 971 E CA -0.610 55.880 56.400 0.149 0.000 0.907 971 E CB 0.406 30.139 29.700 0.055 0.000 1.014 971 E HN 0.725 nan 8.360 nan 0.000 0.427 972 R N 2.219 122.343 120.500 -0.626 0.000 2.486 972 R HA 0.056 4.386 4.340 -0.017 0.000 0.303 972 R C -1.898 174.231 176.300 -0.284 0.000 0.958 972 R CA -0.693 54.830 56.100 -0.962 0.000 1.077 972 R CB 0.088 29.663 30.300 -1.207 0.000 0.921 972 R HN 0.490 nan 8.270 nan 0.000 0.406 973 P HA 0.110 nan 4.420 nan 0.000 0.276 973 P C -1.045 176.160 177.300 -0.159 0.000 1.261 973 P CA -0.430 62.588 63.100 -0.136 0.000 0.800 973 P CB 0.549 32.059 31.700 -0.315 0.000 1.066 974 D N 0.260 120.578 120.400 -0.137 0.000 2.423 974 D HA -0.006 4.624 4.640 -0.017 0.000 0.238 974 D C 0.487 176.710 176.300 -0.128 0.000 1.142 974 D CA 0.552 54.482 54.000 -0.116 0.000 0.884 974 D CB -0.569 40.174 40.800 -0.095 0.000 1.199 974 D HN 0.438 nan 8.370 nan 0.000 0.438 975 N N -1.157 117.483 118.700 -0.101 0.000 2.776 975 N HA -0.193 4.537 4.740 -0.017 0.000 0.250 975 N C -0.834 174.619 175.510 -0.094 0.000 1.112 975 N CA 0.185 53.180 53.050 -0.092 0.000 0.733 975 N CB -1.298 37.131 38.487 -0.096 0.000 1.097 975 N HN 0.375 nan 8.380 nan 0.000 0.558 976 C N 1.817 121.062 119.300 -0.092 0.000 2.364 976 C HA 0.592 5.042 4.460 -0.017 0.000 0.324 976 C C 0.957 175.921 174.990 -0.043 0.000 1.234 976 C CA -0.185 58.791 59.018 -0.069 0.000 1.417 976 C CB 0.197 27.890 27.740 -0.078 0.000 2.101 976 C HN 0.448 nan 8.230 nan 0.000 0.466 977 S N 3.778 119.465 115.700 -0.022 0.000 2.580 977 S HA 0.327 4.787 4.470 -0.017 0.000 0.266 977 S C 1.058 175.675 174.600 0.028 0.000 1.354 977 S CA 0.806 59.003 58.200 -0.006 0.000 1.008 977 S CB 0.843 64.039 63.200 -0.006 0.000 0.898 977 S HN 1.124 nan 8.310 nan 0.000 0.555 978 E N 0.480 120.700 120.200 0.033 0.000 2.216 978 E HA 0.071 4.411 4.350 -0.017 0.000 0.192 978 E C 2.183 178.830 176.600 0.079 0.000 0.988 978 E CA 1.443 57.890 56.400 0.078 0.000 0.834 978 E CB -1.742 27.991 29.700 0.055 0.000 0.772 978 E HN 0.992 nan 8.360 nan 0.000 0.479 979 E N -0.102 120.120 120.200 0.037 0.000 2.072 979 E HA 0.024 4.364 4.350 -0.017 0.000 0.190 979 E C 2.027 178.633 176.600 0.009 0.000 0.982 979 E CA 1.627 58.036 56.400 0.015 0.000 0.803 979 E CB -0.564 29.138 29.700 0.004 0.000 0.755 979 E HN 0.509 nan 8.360 nan 0.000 0.453 980 M N -0.433 119.182 119.600 0.025 0.000 2.080 980 M HA -0.053 4.417 4.480 -0.017 0.000 0.260 980 M C 2.195 178.511 176.300 0.026 0.000 1.068 980 M CA 1.836 57.149 55.300 0.021 0.000 1.109 980 M CB -0.612 32.003 32.600 0.024 0.000 1.342 980 M HN 0.467 nan 8.290 nan 0.000 0.405 981 Y N 0.743 121.003 120.300 -0.066 0.000 2.165 981 Y HA -0.221 4.319 4.550 -0.017 0.000 0.286 981 Y C 2.533 178.362 175.900 -0.118 0.000 1.155 981 Y CA 3.093 61.149 58.100 -0.074 0.000 1.164 981 Y CB -0.951 37.494 38.460 -0.024 0.000 0.978 981 Y HN 0.327 nan 8.280 nan 0.000 0.513 982 R N 0.330 120.753 120.500 -0.128 0.000 2.096 982 R HA -0.131 4.199 4.340 -0.017 0.000 0.235 982 R C 2.136 178.277 176.300 -0.265 0.000 1.127 982 R CA 1.632 57.608 56.100 -0.207 0.000 0.968 982 R CB -1.708 28.543 30.300 -0.083 0.000 0.861 982 R HN 0.501 nan 8.270 nan 0.000 0.440 983 L N 0.188 121.287 121.223 -0.207 0.000 2.046 983 L HA 0.003 4.333 4.340 -0.017 0.000 0.208 983 L C 2.531 179.161 176.870 -0.400 0.000 1.077 983 L CA 2.098 56.809 54.840 -0.216 0.000 0.747 983 L CB -0.372 41.626 42.059 -0.101 0.000 0.896 983 L HN 0.489 nan 8.230 nan 0.000 0.432 984 M N -1.322 117.948 119.600 -0.551 0.000 2.080 984 M HA -0.257 4.213 4.480 -0.017 0.000 0.260 984 M C 2.209 177.645 176.300 -1.441 0.000 1.068 984 M CA 1.901 56.548 55.300 -1.088 0.000 1.109 984 M CB -0.511 31.437 32.600 -1.087 0.000 1.342 984 M HN 0.268 nan 8.290 nan 0.000 0.405 985 L N -0.085 120.557 121.223 -0.968 0.000 2.013 985 L HA -0.298 4.032 4.340 -0.017 0.000 0.212 985 L C 3.224 179.842 176.870 -0.421 0.000 1.073 985 L CA 2.129 56.615 54.840 -0.590 0.000 0.753 985 L CB -1.477 40.295 42.059 -0.478 0.000 0.890 985 L HN 0.483 nan 8.230 nan 0.000 0.432 986 Q N -0.834 118.740 119.800 -0.377 0.000 2.124 986 Q HA -0.254 4.076 4.340 -0.017 0.000 0.202 986 Q C 2.184 178.028 176.000 -0.261 0.000 0.977 986 Q CA 2.184 57.837 55.803 -0.250 0.000 0.850 986 Q CB -1.738 26.886 28.738 -0.190 0.000 0.901 986 Q HN 0.674 nan 8.270 nan 0.000 0.429 987 C N -1.339 117.711 119.300 -0.416 0.000 2.432 987 C HA -0.057 4.393 4.460 -0.017 0.000 0.280 987 C C 1.563 176.371 174.990 -0.305 0.000 1.353 987 C CA -0.132 58.671 59.018 -0.359 0.000 1.766 987 C CB -1.155 26.320 27.740 -0.442 0.000 1.924 987 C HN 0.890 nan 8.230 nan 0.000 0.509 988 W N 1.025 122.030 121.300 -0.491 0.000 3.223 988 W HA 0.277 4.927 4.660 -0.017 0.000 0.389 988 W C 0.456 176.730 176.519 -0.409 0.000 1.118 988 W CA -0.876 55.885 57.345 -0.973 0.000 1.902 988 W CB -0.798 27.923 29.460 -1.233 0.000 1.094 988 W HN 0.209 nan 8.180 nan 0.000 0.666 989 K N 1.520 121.937 120.400 0.028 0.000 2.489 989 K HA -0.109 4.201 4.320 -0.017 0.000 0.278 989 K C 1.304 178.063 176.600 0.266 0.000 1.000 989 K CA 0.225 56.575 56.287 0.105 0.000 1.012 989 K CB 1.014 33.542 32.500 0.047 0.000 0.903 989 K HN 0.225 nan 8.250 nan 0.000 0.485 990 Q N 2.187 122.125 119.800 0.228 0.000 2.077 990 Q HA -0.197 4.133 4.340 -0.017 0.000 0.206 990 Q C 0.177 176.271 176.000 0.157 0.000 0.989 990 Q CA 2.032 57.971 55.803 0.226 0.000 0.853 990 Q CB 0.142 28.951 28.738 0.119 0.000 0.907 990 Q HN 0.683 nan 8.270 nan 0.000 0.418 991 E N 0.884 121.145 120.200 0.102 0.000 2.180 991 E HA 0.111 4.451 4.350 -0.017 0.000 0.283 991 E C -2.321 174.326 176.600 0.079 0.000 1.061 991 E CA -1.543 54.897 56.400 0.066 0.000 0.861 991 E CB 0.432 30.153 29.700 0.035 0.000 1.056 991 E HN 0.297 nan 8.360 nan 0.000 0.407 992 P HA -0.160 nan 4.420 nan 0.000 0.216 992 P C 0.592 177.920 177.300 0.046 0.000 1.150 992 P CA 0.908 64.056 63.100 0.081 0.000 0.837 992 P CB 0.430 32.167 31.700 0.061 0.000 0.786 993 D N -1.212 119.206 120.400 0.030 0.000 2.309 993 D HA -0.091 4.539 4.640 -0.017 0.000 0.212 993 D C 1.597 177.900 176.300 0.005 0.000 0.968 993 D CA 0.800 54.808 54.000 0.013 0.000 0.882 993 D CB -0.193 40.613 40.800 0.010 0.000 0.918 993 D HN 0.122 nan 8.370 nan 0.000 0.503 994 K N 0.017 120.424 120.400 0.012 0.000 2.400 994 K HA 0.131 4.441 4.320 -0.017 0.000 0.194 994 K C 1.008 177.597 176.600 -0.018 0.000 1.033 994 K CA -0.063 56.223 56.287 -0.001 0.000 1.021 994 K CB 0.262 32.766 32.500 0.006 0.000 0.808 994 K HN 0.284 nan 8.250 nan 0.000 0.505 995 R N 1.561 122.054 120.500 -0.012 0.000 2.615 995 R HA 0.195 4.525 4.340 -0.017 0.000 0.270 995 R C -2.354 173.895 176.300 -0.085 0.000 1.081 995 R CA -1.700 54.371 56.100 -0.048 0.000 1.154 995 R CB -0.234 30.056 30.300 -0.017 0.000 1.063 995 R HN 0.127 nan 8.270 nan 0.000 0.519 996 P HA 0.012 nan 4.420 nan 0.000 0.272 996 P C -0.370 176.812 177.300 -0.196 0.000 1.240 996 P CA -0.357 62.661 63.100 -0.136 0.000 0.791 996 P CB 0.508 32.125 31.700 -0.138 0.000 0.978 997 V N -2.353 117.464 119.914 -0.161 0.000 2.997 997 V HA 0.268 4.378 4.120 -0.017 0.000 0.311 997 V C 1.307 177.277 176.094 -0.207 0.000 1.066 997 V CA -0.329 61.858 62.300 -0.188 0.000 1.039 997 V CB -0.124 31.660 31.823 -0.065 0.000 1.081 997 V HN 0.286 nan 8.190 nan 0.000 0.467 998 F N 1.689 121.569 119.950 -0.116 0.000 2.202 998 F HA -0.048 4.470 4.527 -0.016 0.000 0.301 998 F C 2.613 178.318 175.800 -0.158 0.000 1.082 998 F CA 2.316 60.195 58.000 -0.201 0.000 1.313 998 F CB -0.880 37.989 39.000 -0.219 0.000 1.024 998 F HN 0.691 nan 8.300 nan 0.000 0.495 999 A N -0.096 122.772 122.820 0.079 0.000 1.902 999 A HA -0.184 4.126 4.320 -0.017 0.000 0.217 999 A C 2.036 179.642 177.584 0.037 0.000 1.181 999 A CA 1.985 54.053 52.037 0.053 0.000 0.623 999 A CB -0.749 18.282 19.000 0.050 0.000 0.818 999 A HN 0.275 nan 8.150 nan 0.000 0.443 1000 D N 0.169 120.569 120.400 0.001 0.000 2.097 1000 D HA -0.122 4.508 4.640 -0.017 0.000 0.195 1000 D C 1.890 178.188 176.300 -0.004 0.000 0.989 1000 D CA 1.219 55.214 54.000 -0.007 0.000 0.827 1000 D CB -0.431 40.346 40.800 -0.039 0.000 0.966 1000 D HN 0.520 nan 8.370 nan 0.000 0.456 1001 I N 1.074 121.616 120.570 -0.046 0.000 2.118 1001 I HA -0.296 3.864 4.170 -0.017 0.000 0.241 1001 I C 2.414 178.564 176.117 0.055 0.000 1.070 1001 I CA 1.018 62.292 61.300 -0.043 0.000 1.327 1001 I CB -0.231 37.657 38.000 -0.186 0.000 1.034 1001 I HN -0.089 nan 8.210 nan 0.000 0.405 1002 S N 0.527 116.269 115.700 0.069 0.000 2.359 1002 S HA -0.269 4.191 4.470 -0.017 0.000 0.224 1002 S C 2.474 177.253 174.600 0.299 0.000 1.035 1002 S CA 2.044 60.376 58.200 0.219 0.000 1.018 1002 S CB -0.610 62.663 63.200 0.123 0.000 0.876 1002 S HN 0.558 nan 8.310 nan 0.000 0.448 1003 K N 1.685 122.186 120.400 0.169 0.000 2.063 1003 K HA -0.182 4.128 4.320 -0.017 0.000 0.208 1003 K C 1.635 178.290 176.600 0.092 0.000 1.048 1003 K CA 1.921 58.281 56.287 0.122 0.000 0.928 1003 K CB -1.320 31.224 32.500 0.074 0.000 0.713 1003 K HN 0.352 nan 8.250 nan 0.000 0.442 1004 D N 0.335 120.782 120.400 0.078 0.000 2.144 1004 D HA -0.072 4.558 4.640 -0.017 0.000 0.199 1004 D C 1.924 178.269 176.300 0.075 0.000 0.984 1004 D CA 1.202 55.236 54.000 0.056 0.000 0.834 1004 D CB -0.036 40.786 40.800 0.036 0.000 0.955 1004 D HN 0.441 nan 8.370 nan 0.000 0.465 1005 L N 0.492 121.800 121.223 0.141 0.000 2.131 1005 L HA -0.062 4.268 4.340 -0.017 0.000 0.206 1005 L C 2.256 179.163 176.870 0.063 0.000 1.087 1005 L CA 0.829 55.761 54.840 0.153 0.000 0.767 1005 L CB -0.227 42.011 42.059 0.299 0.000 0.917 1005 L HN -0.070 nan 8.230 nan 0.000 0.441 1006 E N -0.324 119.896 120.200 0.033 0.000 2.110 1006 E HA -0.236 4.104 4.350 -0.017 0.000 0.193 1006 E C 2.331 178.883 176.600 -0.080 0.000 0.988 1006 E CA 1.276 57.594 56.400 -0.137 0.000 0.804 1006 E CB -0.036 29.585 29.700 -0.131 0.000 0.745 1006 E HN 0.117 nan 8.360 nan 0.000 0.458 1007 K N 0.435 120.821 120.400 -0.023 0.000 2.057 1007 K HA -0.090 4.220 4.320 -0.017 0.000 0.206 1007 K C 2.029 178.614 176.600 -0.025 0.000 1.050 1007 K CA 1.340 57.615 56.287 -0.020 0.000 0.935 1007 K CB -0.305 32.194 32.500 -0.002 0.000 0.715 1007 K HN 0.209 nan 8.250 nan 0.000 0.439 1008 M N -0.730 118.861 119.600 -0.015 0.000 2.159 1008 M HA -0.091 4.379 4.480 -0.017 0.000 0.263 1008 M C 2.408 178.685 176.300 -0.038 0.000 1.063 1008 M CA 1.895 57.184 55.300 -0.018 0.000 1.110 1008 M CB -0.371 32.228 32.600 -0.002 0.000 1.374 1008 M HN 0.252 nan 8.290 nan 0.000 0.411 1009 M N 0.234 119.799 119.600 -0.058 0.000 2.059 1009 M HA -0.144 4.326 4.480 -0.017 0.000 0.259 1009 M C 2.034 178.286 176.300 -0.080 0.000 1.072 1009 M CA 1.693 56.942 55.300 -0.086 0.000 1.117 1009 M CB -0.512 32.003 32.600 -0.141 0.000 1.320 1009 M HN 0.096 nan 8.290 nan 0.000 0.408 1010 V N -0.035 119.832 119.914 -0.079 0.000 2.427 1010 V HA -0.161 3.949 4.120 -0.017 0.000 0.248 1010 V C 1.190 177.255 176.094 -0.048 0.000 1.051 1010 V CA 1.253 63.513 62.300 -0.067 0.000 1.048 1010 V CB -0.311 31.473 31.823 -0.066 0.000 0.666 1010 V HN 0.427 nan 8.190 nan 0.000 0.456 1011 K N 0.000 120.376 120.400 -0.040 0.000 2.780 1011 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 1011 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1011 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 1011 K HN 0.000 nan 8.250 nan 0.000 0.543